Mediaspace scheduled maintenance: Aug 25, 2026 07:00 - 12:00 AM. During this time, videos will be temporarily unavailable. Check status updates.

Concept

Méthode de Hartree-Fock

Publications associées (8)

Physics-enhanced machine learning with symmetry-adapted and long-range representations

Andrea Grisafi

Theoretical and computational approaches to the study of materials and molecules have, over the last few decades, progressed at an exponential rate. Yet, the possibility of producing numerical predictions that are on par with experimental measurements is t ...

EPFL2021

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

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

Practical Intramolecular Symmetry Adapted Perturbation Theory via Hartree-Fock Embedding

Anne-Clémence Corminboeuf, Jérôme Florian Gonthier

We develop a simple methodology for the computation of symmetry-adapted perturbation theory (SAPT) interaction energy contributions for intramolecular noncovalent interactions. In this approach, the local occupied orbitals of the total Hartree-Fock (HF) wa ...

American Institute of Physics2015

Evidence of quantum dimer excitations in Sr3Ir2O7

Frédéric Mila, Henrik Moodysson Rønnow, Vera Irina Schnells

The magnetic excitation spectrum in the bilayer iridate Sr3Ir2O7 has been investigated using high-resolution resonant inelastic x-ray scattering (RIXS) performed at the iridium L-3 edge and theoretical techniques. A study of the systematic dependence of th ...

2015

Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations

Elisa Liberatore

We have performed simulations of the principal deuterium Hugoniot curve using coupled electron-ion Monte Carlo calculations. Using highly accurate quantum Monte Carlo methods for the electrons, we study the region of maximum compression along the Hugoniot, ...

Amer Physical Soc2015

turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly develo ...

Elsevier Science Bv2014

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

Nicola Marzari

We present a first-principles approach for inelastic quantum transport calculations based on maximally localized Wannier functions. Electronic-structure properties are obtained from density-functional theory in a plane-wave basis, and electron-vibration co ...

Amer Physical Soc2013