Publications related to Polarons free from many-body self-interaction in density functional theory

Learning the electronic density of states in condensed matter

Michele Ceriotti, Andrea Anelli, Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

AMER PHYSICAL SOC2020

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Alfredo Pasquarello, Stefano Falletta, Julia Anna Wiktor

We study the nature of excess electrons in CsPbBr3 and identify several single and double polaronic states. We emphasize the importance of proper inclusion of the self-interaction corrections for the stability of small electron polarons in this material. W ...

AMER CHEMICAL SOC2020

Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr3

Matthias Wolf, Majed Chergui, Nicola Marzari, Marco Grioni, Nicola Colonna, Alberto Crepaldi, Gianmarco Gatti, Serhii Polishchuk, Thomas Roland Barillot

Lead-halide perovskite (LHP) semiconductors are emergent optoelectronic materials with outstanding transport properties which are not yet fully understood. We find signatures of large polaron formation in the electronic structure of the inorganic LHP CsPbB ...

AMER PHYSICAL SOC2020

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Ksenia Briling, Alberto Fabrizio, Andrea Grisafi

Machine-learning in quantum chemistry is currently booming, with reported applications spanning all molecular properties from simple atomization energies to complex mathematical objects such as the many-body wavefunction. Due to its central role in density ...

2020

Quantum interference effects of out-of-plane confinement on two-dimensional electron systems in oxides

Emmanouil Frantzeskakis, Ji Dai

It was recently discovered that a conductive, metallic state is formed on the surface of some insulating oxides. First observed on SrTiO3 (001), it was then found in other compounds as diverse as anatase TiO2, KTaO3, BaTiO3, ZnO, and also on different surf ...

2020

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT), owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example in the pre ...

AMER PHYSICAL SOC2019

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Benjamin André René Meyer

The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...

AMER CHEMICAL SOC2018

Excitonic effects in two-dimensional TiSe2 from hybrid density functional theory

Oleg Yazyev, Diego José Pasquier

Transition metal dichalcogenides (TMDs), whether in bulk or in monolayer form, exhibit a rich variety of charge-density-wave (CDW) phases and stronger periodic lattice distortions. While the actual role of nesting has been under debate, it is well understo ...

AMER PHYSICAL SOC2018

Implications of the DFT plus U method on polaron properties in energy materials

Amina Matt

To model polaronic behavior in strongly correlated transition-metal oxideswith ab initio methods, one typically requires a level of theory beyond that of local density or general gradient density functional theory (DFT) approximations to account for the st ...

Amer Physical Soc2017

Polarons free from many-body self-interaction in density functional theory

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Learning the electronic density of states in condensed matter

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr3

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Quantum interference effects of out-of-plane confinement on two-dimensional electron systems in oxides

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Excitonic effects in two-dimensional TiSe2 from hybrid density functional theory

Implications of the DFT plus U method on polaron properties in energy materials

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

Learning the electronic density of states in condensed matter

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Implications of the DFT plus U method on polaron properties in energy materials

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr3

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Quantum interference effects of out-of-plane confinement on two-dimensional electron systems in oxides

Excitonic effects in two-dimensional TiSe2 from hybrid density functional theory