Publications related to First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach

The ONETEP linear-scaling density functional theory program

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

AMER INST PHYSICS2020

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility fo ...

AMER CHEMICAL 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

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Nicola Marzari, Nicola Colonna, Ngoc Linh Nguyen, Andrea Ferretti

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

AMER CHEMICAL SOC2019

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

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

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

Martin Peter Bircher

The simulation of condensed matter in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The accuracy of such simulations is governed by the reliability of the underlying potential energy ...

EPFL2018

Quantifying Electronic Phenomena in Organic Chromophores

Antonio Prlj

Challenging ground and excited state problems in the chemistry of common organic chromophores are investigated with state-of-the-art quantum chemical methods. We present a comprehensive excited state molecular dynamics analysis of (a) fundamental building ...

EPFL2017

Localized electronic states at grain boundaries on the surface of graphene and graphite

Oleg Yazyev, Gabriel Albert Autes

Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties of the material. ...

Iop Publishing Ltd2016

Nearly free electrons in a 5d delafossite oxide metal

Philip Johannes Walter Moll

Understanding the role of electron correlations in strong spin-orbit transition-metal oxides is key to the realization of numerous exotic phases including spin-orbit–assisted Mott insulators, correlated topological solids, and prospective new high-temperat ...

2015

First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach

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The ONETEP linear-scaling density functional theory program

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

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

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

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

Quantifying Electronic Phenomena in Organic Chromophores

Localized electronic states at grain boundaries on the surface of graphene and graphite

Nearly free electrons in a 5d delafossite oxide metal

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

The ONETEP linear-scaling density functional theory program

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

Quantifying Electronic Phenomena in Organic Chromophores

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Localized electronic states at grain boundaries on the surface of graphene and graphite

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

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

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

Nearly free electrons in a 5d delafossite oxide metal