Výsledky vyhledávání - "Bussy, Augustin"

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Predicting the Charge Density Response in Metal Electrodes

Autor: Grisafi, Andrea, Bussy, Augustin, Salanne, Mathieu, Vuilleumier, Rodolphe

The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fields. Despite recent advancements in machine-learning methods applied t

Externí odkaz: http://arxiv.org/abs/2304.08966

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First principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states

Autor: Bussy, Augustin, Hutter, Jürg

Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of orbital relaxation upon creation of the core hole. As a result, LR-TDDF

Externí odkaz: http://arxiv.org/abs/2105.12426

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CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic

Externí odkaz: http://arxiv.org/abs/2003.03868

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Akademický článek

Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k-point sampling and Gaussian basis sets.

Autor: Bussy, Augustin, Hutter, Jürg

Publikováno v: Journal of Chemical Physics; 2/14/2024, Vol. 160 Issue 6, p1-12, 12p

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Strain-induced polar discontinuities in two-dimensional materials from combined first-principles and Schr\'odinger-Poisson simulations

Autor: Bussy, Augustin, Pizzi, Giovanni, Gibertini, Marco

Publikováno v: Phys. Rev. B 96, 165438 (2017)

The local application of mechanical stress in piezoelectric materials gives rise to boundaries across which the electric polarization changes. Polarization charges appear along such polar discontinuities and the ensuing electric fields drive a charge

Externí odkaz: http://arxiv.org/abs/1705.01303

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Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation.

Autor: Bussy, Augustin, Schütt, Ole, Hutter, Jürg

Publikováno v: Journal of Chemical Physics; 4/28/2023, Vol. 158 Issue 16, p1-18, 18p

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Efficient linear-response time-dependent density functional theory method for large-scale X-ray absorption spectroscopy simulations

Autor: Bussy, Augustin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______885::9042bba6059992209e149557f2f1c0f1
https://doi.org/10.5167/uzh-214602

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CP2K

openaire: EC/H2020/824143/EU//MAX CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively para

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______661::22c6fb244a69f01722e94950823c7c8a
https://aaltodoc.aalto.fi/handle/123456789/45563

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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea1e6f21a062665642a9bbc0263ea3a9
https://doi.org/10.5167/uzh-192979

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