Project acronym ABINITIODGA
Project Ab initio Dynamical Vertex Approximation
Researcher (PI) Karsten Held
Host Institution (HI) TECHNISCHE UNIVERSITAET WIEN
Call Details Starting Grant (StG), PE3, ERC-2012-StG_20111012
Summary Some of the most fascinating physical phenomena are experimentally observed in strongly correlated electron systems and, on the theoretical side, only poorly understood hitherto. The aim of the ERC project AbinitioDGA is the development, implementation and application of a new, 21th century method for the ab initio calculation of materials with such strong electronic correlations. AbinitioDGA includes strong electronic correlations on all time and length scales and hence is a big step beyond the state-of-the-art methods, such as the local density approximation, dynamical mean field theory, and the GW approach (Green function G times screened interaction W). It has the potential for an extraordinary high impact not only in the field of computational materials science but also for a better understanding of quantum critical heavy fermion systems, high-temperature superconductors, and transport through nano- and heterostructures. These four physical problems and related materials will be studied within the ERC project, besides the methodological development.
On the technical side, AbinitioDGA realizes Hedin's idea to include vertex corrections beyond the GW approximation. All vertex corrections which can be traced back to a fully irreducible local vertex and the bare non-local Coulomb interaction are included. This way, AbinitioDGA does not only contain the GW physics of screened exchange and the strong local correlations of dynamical mean field theory but also non-local correlations beyond on all length scales. Through the latter, AbinitioDGA can prospectively describe phenomena such as quantum criticality, spin-fluctuation mediated superconductivity, and weak localization corrections to the conductivity. Nonetheless, the computational effort is still manageable even for realistic materials calculations, making the considerable effort to implement AbinitioDGA worthwhile.
Summary
Some of the most fascinating physical phenomena are experimentally observed in strongly correlated electron systems and, on the theoretical side, only poorly understood hitherto. The aim of the ERC project AbinitioDGA is the development, implementation and application of a new, 21th century method for the ab initio calculation of materials with such strong electronic correlations. AbinitioDGA includes strong electronic correlations on all time and length scales and hence is a big step beyond the state-of-the-art methods, such as the local density approximation, dynamical mean field theory, and the GW approach (Green function G times screened interaction W). It has the potential for an extraordinary high impact not only in the field of computational materials science but also for a better understanding of quantum critical heavy fermion systems, high-temperature superconductors, and transport through nano- and heterostructures. These four physical problems and related materials will be studied within the ERC project, besides the methodological development.
On the technical side, AbinitioDGA realizes Hedin's idea to include vertex corrections beyond the GW approximation. All vertex corrections which can be traced back to a fully irreducible local vertex and the bare non-local Coulomb interaction are included. This way, AbinitioDGA does not only contain the GW physics of screened exchange and the strong local correlations of dynamical mean field theory but also non-local correlations beyond on all length scales. Through the latter, AbinitioDGA can prospectively describe phenomena such as quantum criticality, spin-fluctuation mediated superconductivity, and weak localization corrections to the conductivity. Nonetheless, the computational effort is still manageable even for realistic materials calculations, making the considerable effort to implement AbinitioDGA worthwhile.
Max ERC Funding
1 491 090 €
Duration
Start date: 2013-01-01, End date: 2018-07-31
Project acronym ACTIVENP
Project Active and low loss nano photonics (ActiveNP)
Researcher (PI) Thomas Arno Klar
Host Institution (HI) UNIVERSITAT LINZ
Call Details Starting Grant (StG), PE3, ERC-2010-StG_20091028
Summary This project aims at designing novel hybrid nanophotonic devices comprising metallic nanostructures and active elements such as dye molecules or colloidal quantum dots. Three core objectives, each going far beyond the state of the art, shall be tackled: (i) Metamaterials containing gain materials: Metamaterials introduce magnetism to the optical frequency range and hold promise to create entirely novel devices for light manipulation. Since present day metamaterials are extremely absorptive, it is of utmost importance to fight losses. The ground-breaking approach of this proposal is to incorporate fluorescing species into the nanoscale metallic metastructures in order to compensate losses by stimulated emission. (ii) The second objective exceeds the ansatz of compensating losses and will reach out for lasing action. Individual metallic nanostructures such as pairs of nanoparticles will form novel and unusual nanometre sized resonators for laser action. State of the art microresonators still have a volume of at least half of the wavelength cubed. Noble metal nanoparticle resonators scale down this volume by a factor of thousand allowing for truly nanoscale coherent light sources. (iii) A third objective concerns a substantial improvement of nonlinear effects. This will be accomplished by drastically sharpened resonances of nanoplasmonic devices surrounded by active gain materials. An interdisciplinary team of PhD students and a PostDoc will be assembled, each scientist being uniquely qualified to cover one of the expertise fields: Design, spectroscopy, and simulation. The project s outcome is twofold: A substantial expansion of fundamental understanding of nanophotonics and practical devices such as nanoscopic lasers and low loss metamaterials.
Summary
This project aims at designing novel hybrid nanophotonic devices comprising metallic nanostructures and active elements such as dye molecules or colloidal quantum dots. Three core objectives, each going far beyond the state of the art, shall be tackled: (i) Metamaterials containing gain materials: Metamaterials introduce magnetism to the optical frequency range and hold promise to create entirely novel devices for light manipulation. Since present day metamaterials are extremely absorptive, it is of utmost importance to fight losses. The ground-breaking approach of this proposal is to incorporate fluorescing species into the nanoscale metallic metastructures in order to compensate losses by stimulated emission. (ii) The second objective exceeds the ansatz of compensating losses and will reach out for lasing action. Individual metallic nanostructures such as pairs of nanoparticles will form novel and unusual nanometre sized resonators for laser action. State of the art microresonators still have a volume of at least half of the wavelength cubed. Noble metal nanoparticle resonators scale down this volume by a factor of thousand allowing for truly nanoscale coherent light sources. (iii) A third objective concerns a substantial improvement of nonlinear effects. This will be accomplished by drastically sharpened resonances of nanoplasmonic devices surrounded by active gain materials. An interdisciplinary team of PhD students and a PostDoc will be assembled, each scientist being uniquely qualified to cover one of the expertise fields: Design, spectroscopy, and simulation. The project s outcome is twofold: A substantial expansion of fundamental understanding of nanophotonics and practical devices such as nanoscopic lasers and low loss metamaterials.
Max ERC Funding
1 494 756 €
Duration
Start date: 2010-10-01, End date: 2015-09-30
Project acronym AIDA
Project An Illumination of the Dark Ages: modeling reionization and interpreting observations
Researcher (PI) Andrei Albert Mesinger
Host Institution (HI) SCUOLA NORMALE SUPERIORE
Call Details Starting Grant (StG), PE9, ERC-2014-STG
Summary "Understanding the dawn of the first galaxies and how their light permeated the early Universe is at the very frontier of modern astrophysical cosmology. Generous resources, including ambitions observational programs, are being devoted to studying these epochs of Cosmic Dawn (CD) and Reionization (EoR). In order to interpret these observations, we propose to build on our widely-used, semi-numeric simulation tool, 21cmFAST, and apply it to observations. Using sub-grid, semi-analytic models, we will incorporate additional physical processes governing the evolution of sources and sinks of ionizing photons. The resulting state-of-the-art simulations will be well poised to interpret topical observations of quasar spectra and the cosmic 21cm signal. They would be both physically-motivated and fast, allowing us to rapidly explore astrophysical parameter space. We will statistically quantify the resulting degeneracies and constraints, providing a robust answer to the question, ""What can we learn from EoR/CD observations?"" As an end goal, these investigations will help us understand when the first generations of galaxies formed, how they drove the EoR, and what are the associated large-scale observational signatures."
Summary
"Understanding the dawn of the first galaxies and how their light permeated the early Universe is at the very frontier of modern astrophysical cosmology. Generous resources, including ambitions observational programs, are being devoted to studying these epochs of Cosmic Dawn (CD) and Reionization (EoR). In order to interpret these observations, we propose to build on our widely-used, semi-numeric simulation tool, 21cmFAST, and apply it to observations. Using sub-grid, semi-analytic models, we will incorporate additional physical processes governing the evolution of sources and sinks of ionizing photons. The resulting state-of-the-art simulations will be well poised to interpret topical observations of quasar spectra and the cosmic 21cm signal. They would be both physically-motivated and fast, allowing us to rapidly explore astrophysical parameter space. We will statistically quantify the resulting degeneracies and constraints, providing a robust answer to the question, ""What can we learn from EoR/CD observations?"" As an end goal, these investigations will help us understand when the first generations of galaxies formed, how they drove the EoR, and what are the associated large-scale observational signatures."
Max ERC Funding
1 468 750 €
Duration
Start date: 2015-05-01, End date: 2021-01-31
Project acronym ANGULON
Project Angulon: physics and applications of a new quasiparticle
Researcher (PI) Mikhail Lemeshko
Host Institution (HI) INSTITUTE OF SCIENCE AND TECHNOLOGYAUSTRIA
Call Details Starting Grant (StG), PE3, ERC-2018-STG
Summary This project aims to develop a universal approach to angular momentum in quantum many-body systems based on the angulon quasiparticle recently discovered by the PI. We will establish a general theory of angulons in and out of equilibrium, and apply it to a variety of experimentally studied problems, ranging from chemical dynamics in solvents to solid-state systems (e.g. angular momentum transfer in the Einstein-de Haas effect and ultrafast magnetism).
The concept of angular momentum is ubiquitous across physics, whether one deals with nuclear collisions, chemical reactions, or formation of galaxies. In the microscopic world, quantum rotations are described by non-commuting operators. This makes the angular momentum theory extremely involved, even for systems consisting of only a few interacting particles, such as gas-phase atoms or molecules.
Furthermore, in most experiments the behavior of quantum particles is inevitably altered by a many-body environment of some kind. For example, molecular rotation – and therefore reactivity – depends on the presence of a solvent, electronic angular momentum in solids is coupled to lattice phonons, highly excited atomic levels can be perturbed by a surrounding ultracold gas. If approached in a brute-force fashion, understanding angular momentum in such systems is an impossible task, since a macroscopic number of particles is involved.
Recently, the PI and his team have shown that this challenge can be met by introducing a new quasiparticle – the angulon. In 2017, the PI has demonstrated the existence of angulons by comparing his theory with 20 years of measurements on molecules rotating in superfluids. Most importantly, the angulon concept allows one to gain analytical insights inaccessible to the state-of-the-art techniques of condensed matter and chemical physics. The angulon approach holds the promise of opening up a new interdisciplinary research area with applications reaching far beyond what is proposed here.
Summary
This project aims to develop a universal approach to angular momentum in quantum many-body systems based on the angulon quasiparticle recently discovered by the PI. We will establish a general theory of angulons in and out of equilibrium, and apply it to a variety of experimentally studied problems, ranging from chemical dynamics in solvents to solid-state systems (e.g. angular momentum transfer in the Einstein-de Haas effect and ultrafast magnetism).
The concept of angular momentum is ubiquitous across physics, whether one deals with nuclear collisions, chemical reactions, or formation of galaxies. In the microscopic world, quantum rotations are described by non-commuting operators. This makes the angular momentum theory extremely involved, even for systems consisting of only a few interacting particles, such as gas-phase atoms or molecules.
Furthermore, in most experiments the behavior of quantum particles is inevitably altered by a many-body environment of some kind. For example, molecular rotation – and therefore reactivity – depends on the presence of a solvent, electronic angular momentum in solids is coupled to lattice phonons, highly excited atomic levels can be perturbed by a surrounding ultracold gas. If approached in a brute-force fashion, understanding angular momentum in such systems is an impossible task, since a macroscopic number of particles is involved.
Recently, the PI and his team have shown that this challenge can be met by introducing a new quasiparticle – the angulon. In 2017, the PI has demonstrated the existence of angulons by comparing his theory with 20 years of measurements on molecules rotating in superfluids. Most importantly, the angulon concept allows one to gain analytical insights inaccessible to the state-of-the-art techniques of condensed matter and chemical physics. The angulon approach holds the promise of opening up a new interdisciplinary research area with applications reaching far beyond what is proposed here.
Max ERC Funding
1 499 588 €
Duration
Start date: 2019-02-01, End date: 2024-01-31
Project acronym AQSuS
Project Analog Quantum Simulation using Superconducting Qubits
Researcher (PI) Gerhard KIRCHMAIR
Host Institution (HI) UNIVERSITAET INNSBRUCK
Call Details Starting Grant (StG), PE3, ERC-2016-STG
Summary AQSuS aims at experimentally implementing analogue quantum simulation of interacting spin models in two-dimensional geometries. The proposed experimental approach paves the way to investigate a broad range of currently inaccessible quantum phenomena, for which existing analytical and numerical methods reach their limitations. Developing precisely controlled interacting quantum systems in 2D is an important current goal well beyond the field of quantum simulation and has applications in e.g. solid state physics, computing and metrology.
To access these models, I propose to develop a novel circuit quantum-electrodynamics (cQED) platform based on the 3D transmon qubit architecture. This platform utilizes the highly engineerable properties and long coherence times of these qubits. A central novel idea behind AQSuS is to exploit the spatial dependence of the naturally occurring dipolar interactions between the qubits to engineer the desired spin-spin interactions. This approach avoids the complicated wiring, typical for other cQED experiments and reduces the complexity of the experimental setup. The scheme is therefore directly scalable to larger systems. The experimental goals are:
1) Demonstrate analogue quantum simulation of an interacting spin system in 1D & 2D.
2) Establish methods to precisely initialize the state of the system, control the interactions and readout single qubit states and multi-qubit correlations.
3) Investigate unobserved quantum phenomena on 2D geometries e.g. kagome and triangular lattices.
4) Study open system dynamics with interacting spin systems.
AQSuS builds on my backgrounds in both superconducting qubits and quantum simulation with trapped-ions. With theory collaborators my young research group and I have recently published an article in PRB [9] describing and analysing the proposed platform. The ERC starting grant would allow me to open a big new research direction and capitalize on the foundations established over the last two years.
Summary
AQSuS aims at experimentally implementing analogue quantum simulation of interacting spin models in two-dimensional geometries. The proposed experimental approach paves the way to investigate a broad range of currently inaccessible quantum phenomena, for which existing analytical and numerical methods reach their limitations. Developing precisely controlled interacting quantum systems in 2D is an important current goal well beyond the field of quantum simulation and has applications in e.g. solid state physics, computing and metrology.
To access these models, I propose to develop a novel circuit quantum-electrodynamics (cQED) platform based on the 3D transmon qubit architecture. This platform utilizes the highly engineerable properties and long coherence times of these qubits. A central novel idea behind AQSuS is to exploit the spatial dependence of the naturally occurring dipolar interactions between the qubits to engineer the desired spin-spin interactions. This approach avoids the complicated wiring, typical for other cQED experiments and reduces the complexity of the experimental setup. The scheme is therefore directly scalable to larger systems. The experimental goals are:
1) Demonstrate analogue quantum simulation of an interacting spin system in 1D & 2D.
2) Establish methods to precisely initialize the state of the system, control the interactions and readout single qubit states and multi-qubit correlations.
3) Investigate unobserved quantum phenomena on 2D geometries e.g. kagome and triangular lattices.
4) Study open system dynamics with interacting spin systems.
AQSuS builds on my backgrounds in both superconducting qubits and quantum simulation with trapped-ions. With theory collaborators my young research group and I have recently published an article in PRB [9] describing and analysing the proposed platform. The ERC starting grant would allow me to open a big new research direction and capitalize on the foundations established over the last two years.
Max ERC Funding
1 498 515 €
Duration
Start date: 2017-04-01, End date: 2022-03-31
Project acronym ARISTOTLE
Project Aristotle in the Italian Vernacular: Rethinking Renaissance and Early-Modern Intellectual History (c. 1400–c. 1650)
Researcher (PI) Marco Sgarbi
Host Institution (HI) UNIVERSITA CA' FOSCARI VENEZIA
Call Details Starting Grant (StG), SH5, ERC-2013-StG
Summary From the twelfth to the seventeenth century, Aristotle’s writings lay at the foundation of Western culture, providing a body of knowledge and a set of analytical tools applicable to all areas of human investigation. Scholars of the Renaissance have emphasized the remarkable longevity and versatility of Aristotelianism, but their attention has remained firmly, and almost exclusively, fixed on the transmission of Aristotle’s works in Latin. Scarce attention has gone to works in the vernacular. Nonetheless, several important Renaissance figures wished to make Aristotle’s works accessible and available outside the narrow circle of professional philosophers and university professors. They believed that his works could provide essential knowledge to a broad set of readers, and embarked on an intense programme of translation and commentary to see this happen. It is the argument of this project that vernacular Aristotelianism made fundamental contributions to the thought of the period, anticipating many of the features of early modern philosophy and contributing to a new encyclopaedia of knowledge. Our project aims to offer the first detailed and comprehensive study of the vernacular diffusion of Aristotle through a series of analyses of its main texts. We will thus study works that fall within the two main Renaissance divisions of speculative philosophy (metaphysics, natural philosophy, mathematics, and logic) and civil philosophy (ethics, politics, rhetoric, and poetics). We will give strong attention to the contextualization of the texts they examine, as is standard practice in the best kind of intellectual history, focusing on institutional contexts, reading publics, the value of the vernacular, new visions of knowledge and eclecticism. With the work of the PI, two professors, 5 post-docs and two PhD students we aim to make considerable advances in the understanding of both speculative and civil philosophy within vernacular Aristotelianism.
Summary
From the twelfth to the seventeenth century, Aristotle’s writings lay at the foundation of Western culture, providing a body of knowledge and a set of analytical tools applicable to all areas of human investigation. Scholars of the Renaissance have emphasized the remarkable longevity and versatility of Aristotelianism, but their attention has remained firmly, and almost exclusively, fixed on the transmission of Aristotle’s works in Latin. Scarce attention has gone to works in the vernacular. Nonetheless, several important Renaissance figures wished to make Aristotle’s works accessible and available outside the narrow circle of professional philosophers and university professors. They believed that his works could provide essential knowledge to a broad set of readers, and embarked on an intense programme of translation and commentary to see this happen. It is the argument of this project that vernacular Aristotelianism made fundamental contributions to the thought of the period, anticipating many of the features of early modern philosophy and contributing to a new encyclopaedia of knowledge. Our project aims to offer the first detailed and comprehensive study of the vernacular diffusion of Aristotle through a series of analyses of its main texts. We will thus study works that fall within the two main Renaissance divisions of speculative philosophy (metaphysics, natural philosophy, mathematics, and logic) and civil philosophy (ethics, politics, rhetoric, and poetics). We will give strong attention to the contextualization of the texts they examine, as is standard practice in the best kind of intellectual history, focusing on institutional contexts, reading publics, the value of the vernacular, new visions of knowledge and eclecticism. With the work of the PI, two professors, 5 post-docs and two PhD students we aim to make considerable advances in the understanding of both speculative and civil philosophy within vernacular Aristotelianism.
Max ERC Funding
1 483 180 €
Duration
Start date: 2014-05-01, End date: 2019-04-30
Project acronym BIFLOW
Project Bilingualism in Florentine and Tuscan Works (ca. 1260 - ca. 1416)
Researcher (PI) Antonio Montefusco
Host Institution (HI) UNIVERSITA CA' FOSCARI VENEZIA
Call Details Starting Grant (StG), SH5, ERC-2014-STG
Summary This project will undertake the first systematic investigation of the various literary documents that circulated simultaneously in more than one language in Tuscany, and especially Florence, between the mid-13th Century and the beginning of 15th Century.
During that period, Florence was both a prominent literary centre in the vernacular, and home to a renewal of classical Latin eloquence. While both fields are well studied, their interaction remains largely unexplored. This research, at the convergence of several disciplines (literature, philology, linguistics and medieval history), has a strong pioneering character. It aims at changing the perception of medieval Italian culture and interpretation of the break between medieval Culture and Humanism.
For this reason, the project will develop research in varying degrees of depth. First, it will provide the first catalogue of bilingual texts and manuscripts of medieval Tuscany. Organized as a database, this tool of analysis will stir innovative research in this field, some of which will be immediately promoted during the project.
Secondly, two case studies, considered as important and methodologically exemplary, will be researched in detail, through the publication of two important set of texts, of secular and religious nature : 1. The vernacular translation of the Latin Epistles of Dante Alighieri; 2. A collection of polemical, historiographical, devotional and prophetical documents produced by the Tuscan dissident Franciscans in last decades of the 14th Century.
Finally, the entire team, led by the PI, will be involved in the preparation of a synthesis volume on Tuscan culture in the fourteenth century viewed through bilingualism, entitled Cartography of bilingual culture in Fourteenth-Century Tuscany. From this general map of the Italian culture of the time, no literary genre nor field (be it religious or lay) shall be excluded.
Summary
This project will undertake the first systematic investigation of the various literary documents that circulated simultaneously in more than one language in Tuscany, and especially Florence, between the mid-13th Century and the beginning of 15th Century.
During that period, Florence was both a prominent literary centre in the vernacular, and home to a renewal of classical Latin eloquence. While both fields are well studied, their interaction remains largely unexplored. This research, at the convergence of several disciplines (literature, philology, linguistics and medieval history), has a strong pioneering character. It aims at changing the perception of medieval Italian culture and interpretation of the break between medieval Culture and Humanism.
For this reason, the project will develop research in varying degrees of depth. First, it will provide the first catalogue of bilingual texts and manuscripts of medieval Tuscany. Organized as a database, this tool of analysis will stir innovative research in this field, some of which will be immediately promoted during the project.
Secondly, two case studies, considered as important and methodologically exemplary, will be researched in detail, through the publication of two important set of texts, of secular and religious nature : 1. The vernacular translation of the Latin Epistles of Dante Alighieri; 2. A collection of polemical, historiographical, devotional and prophetical documents produced by the Tuscan dissident Franciscans in last decades of the 14th Century.
Finally, the entire team, led by the PI, will be involved in the preparation of a synthesis volume on Tuscan culture in the fourteenth century viewed through bilingualism, entitled Cartography of bilingual culture in Fourteenth-Century Tuscany. From this general map of the Italian culture of the time, no literary genre nor field (be it religious or lay) shall be excluded.
Max ERC Funding
1 480 625 €
Duration
Start date: 2015-10-01, End date: 2020-09-30
Project acronym BioMNP
Project Understanding the interaction between metal nanoparticles and biological membranes
Researcher (PI) Giulia Rossi
Host Institution (HI) UNIVERSITA DEGLI STUDI DI GENOVA
Call Details Starting Grant (StG), PE3, ERC-2015-STG
Summary The BioMNP objective is the molecular-level understanding of the interactions between surface functionalized metal nanoparticles and biological membranes, by means of cutting-edge computational techniques and new molecular models.
Metal nanoparticles (NP) play more and more important roles in pharmaceutical and medical technology as diagnostic or therapeutic devices. Metal NPs can nowadays be engineered in a multitude of shapes, sizes and compositions, and they can be decorated with an almost infinite variety of functionalities. Despite such technological advances, there is still poor understanding of the molecular processes that drive the interactions of metal NPs with cells. Cell membranes are the first barrier encountered by NPs entering living organisms. The understanding and control of the interaction of nanoparticles with biological membranes is therefore of paramount importance to understand the molecular basis of the NP biological effects.
BioMNP will go beyond the state of the art by rationalizing the complex interplay of NP size, composition, functionalization and aggregation state during the interaction with model biomembranes. Membranes, in turn, will be modelled at an increasing level of complexity in terms of lipid composition and phase. BioMNP will rely on cutting-edge simulation techniques and facilities, and develop new coarse-grained models grounded on finer-level atomistic simulations, to study the NP-membrane interactions on an extremely large range of length and time scales.
BioMNP will benefit from important and complementary experimental collaborations, will propose interpretations of the available experimental data and make predictions to guide the design of functional, non-toxic metal nanoparticles for biomedical applications. BioMNP aims at answering fundamental questions at the crossroads of physics, biology and chemistry. Its results will have an impact on nanomedicine, toxicology, nanotechnology and material sciences.
Summary
The BioMNP objective is the molecular-level understanding of the interactions between surface functionalized metal nanoparticles and biological membranes, by means of cutting-edge computational techniques and new molecular models.
Metal nanoparticles (NP) play more and more important roles in pharmaceutical and medical technology as diagnostic or therapeutic devices. Metal NPs can nowadays be engineered in a multitude of shapes, sizes and compositions, and they can be decorated with an almost infinite variety of functionalities. Despite such technological advances, there is still poor understanding of the molecular processes that drive the interactions of metal NPs with cells. Cell membranes are the first barrier encountered by NPs entering living organisms. The understanding and control of the interaction of nanoparticles with biological membranes is therefore of paramount importance to understand the molecular basis of the NP biological effects.
BioMNP will go beyond the state of the art by rationalizing the complex interplay of NP size, composition, functionalization and aggregation state during the interaction with model biomembranes. Membranes, in turn, will be modelled at an increasing level of complexity in terms of lipid composition and phase. BioMNP will rely on cutting-edge simulation techniques and facilities, and develop new coarse-grained models grounded on finer-level atomistic simulations, to study the NP-membrane interactions on an extremely large range of length and time scales.
BioMNP will benefit from important and complementary experimental collaborations, will propose interpretations of the available experimental data and make predictions to guide the design of functional, non-toxic metal nanoparticles for biomedical applications. BioMNP aims at answering fundamental questions at the crossroads of physics, biology and chemistry. Its results will have an impact on nanomedicine, toxicology, nanotechnology and material sciences.
Max ERC Funding
1 131 250 €
Duration
Start date: 2016-04-01, End date: 2021-03-31
Project acronym BISMUTH
Project Breaking Inversion Symmetry in Magnets: Understand via THeory
Researcher (PI) Silvia Picozzi
Host Institution (HI) CONSIGLIO NAZIONALE DELLE RICERCHE
Call Details Starting Grant (StG), PE3, ERC-2007-StG
Summary Multiferroics (i.e. materials where ferroelectricity and magnetism coexist) are presently drawing enormous interests, due to their technologically-relevant multifunctional character and to the astoundingly rich playground for fundamental condensed-matter physics they constitute. Here, we put forward several concepts on how to break inversion symmetry and achieve sizable ferroelectricity in collinear magnets; our approach is corroborated via first-principles calculations as tools to quantitatively estimate relevant ferroelectric and magnetic properties as well as to reveal ab-initio the main mechanisms behind the dipolar and magnetic orders. In closer detail, we focus on the interplay between ferroelectricity and electronic degrees of freedom in magnets, i.e. on those cases where spin- or orbital- or charge-ordering can be the driving force for a spontaneous polarization to develop. Antiferromagnetism will be considered as a primary mechanism for lifting inversion symmetry; however, the effects of charge disproportionation and orbital ordering will also be studied by examining a wide class of materials, including ortho-manganites with E-type spin-arrangement, non-E-type antiferromagnets, nickelates, etc. Finally, as an example of materials-design accessible to our ab-initio approach, we use “chemistry” to break inversion symmetry by artificially constructing an oxide superlattice and propose a way to switch, via an electric field, from antiferromagnetism to ferrimagnetism. To our knowledge, the link between electronic degrees of freedom and ferroelectricity in collinear magnets is an almost totally unexplored field by ab-initio methods; indeed, its clear understanding and optimization would lead to a scientific breakthrough in the multiferroics area. Technologically, it would pave the way to materials design of magnetic ferroelectrics with properties persisting above room temperature and, therefore, to a novel generation of electrically-controlled spintronic devices
Summary
Multiferroics (i.e. materials where ferroelectricity and magnetism coexist) are presently drawing enormous interests, due to their technologically-relevant multifunctional character and to the astoundingly rich playground for fundamental condensed-matter physics they constitute. Here, we put forward several concepts on how to break inversion symmetry and achieve sizable ferroelectricity in collinear magnets; our approach is corroborated via first-principles calculations as tools to quantitatively estimate relevant ferroelectric and magnetic properties as well as to reveal ab-initio the main mechanisms behind the dipolar and magnetic orders. In closer detail, we focus on the interplay between ferroelectricity and electronic degrees of freedom in magnets, i.e. on those cases where spin- or orbital- or charge-ordering can be the driving force for a spontaneous polarization to develop. Antiferromagnetism will be considered as a primary mechanism for lifting inversion symmetry; however, the effects of charge disproportionation and orbital ordering will also be studied by examining a wide class of materials, including ortho-manganites with E-type spin-arrangement, non-E-type antiferromagnets, nickelates, etc. Finally, as an example of materials-design accessible to our ab-initio approach, we use “chemistry” to break inversion symmetry by artificially constructing an oxide superlattice and propose a way to switch, via an electric field, from antiferromagnetism to ferrimagnetism. To our knowledge, the link between electronic degrees of freedom and ferroelectricity in collinear magnets is an almost totally unexplored field by ab-initio methods; indeed, its clear understanding and optimization would lead to a scientific breakthrough in the multiferroics area. Technologically, it would pave the way to materials design of magnetic ferroelectrics with properties persisting above room temperature and, therefore, to a novel generation of electrically-controlled spintronic devices
Max ERC Funding
684 000 €
Duration
Start date: 2008-05-01, End date: 2012-04-30
Project acronym CC4SOL
Project Towards chemical accuracy in computational materials science
Researcher (PI) Andreas GRÜNEIS
Host Institution (HI) TECHNISCHE UNIVERSITAET WIEN
Call Details Starting Grant (StG), PE3, ERC-2016-STG
Summary This project aims at the development of a novel toolbox of ab-initio methods that approximate the true many-electron wavefunction using systematically improvable perturbation and coupled-cluster theories. The demand and prospects for these methods are excellent given that the highly-accurate coupled-cluster theories can predict atomization- and reaction energies in a wide range of solids and molecules with chemical accuracy (≈43 meV). However, the computational cost involved inhibits their widespread use in the field of materials science so far. A multitude of suggested developments in the present proposal hold the promise to reduce the computational cost beyond what is currently considered possible by the community. These include explicit correlation methods that augment the conventional wavefunction expansion with terms that depend on the electron pair correlation factors. In contrast to the widely-used homogeneous correlation factors, this proposal aims at the investigation of inhomogeneous correlation factors that can also capture van der Waals interactions. Furthermore this proposal seeks to employ a recently developed combination of atom-centered basis functions and plane wave basis sets, maximizing the compactness in the wavefunction expansion. The combination of these ideas bears the potential to reduce the computational cost of coupled-cluster calculations in solids by three orders of magnitude, leading to a breakthrough in the field of highly-accurate ab-initio simulations. As such the study of challenging solid state physics and chemistry problems forms an important part of this proposal. We seek to investigate molecular adsorption and reactions in zeolites and on surfaces, pressure-driven solid-solid phase transitions of two dimensional layered materials and defects in solids. These problems are paradigmatic for van der Waals interactions and strong correlation, and methods that describe their electronic structure accurately are highly sought after.
Summary
This project aims at the development of a novel toolbox of ab-initio methods that approximate the true many-electron wavefunction using systematically improvable perturbation and coupled-cluster theories. The demand and prospects for these methods are excellent given that the highly-accurate coupled-cluster theories can predict atomization- and reaction energies in a wide range of solids and molecules with chemical accuracy (≈43 meV). However, the computational cost involved inhibits their widespread use in the field of materials science so far. A multitude of suggested developments in the present proposal hold the promise to reduce the computational cost beyond what is currently considered possible by the community. These include explicit correlation methods that augment the conventional wavefunction expansion with terms that depend on the electron pair correlation factors. In contrast to the widely-used homogeneous correlation factors, this proposal aims at the investigation of inhomogeneous correlation factors that can also capture van der Waals interactions. Furthermore this proposal seeks to employ a recently developed combination of atom-centered basis functions and plane wave basis sets, maximizing the compactness in the wavefunction expansion. The combination of these ideas bears the potential to reduce the computational cost of coupled-cluster calculations in solids by three orders of magnitude, leading to a breakthrough in the field of highly-accurate ab-initio simulations. As such the study of challenging solid state physics and chemistry problems forms an important part of this proposal. We seek to investigate molecular adsorption and reactions in zeolites and on surfaces, pressure-driven solid-solid phase transitions of two dimensional layered materials and defects in solids. These problems are paradigmatic for van der Waals interactions and strong correlation, and methods that describe their electronic structure accurately are highly sought after.
Max ERC Funding
1 460 826 €
Duration
Start date: 2017-07-01, End date: 2022-06-30