Articles avec mandats d'accès public - Michael F. HerbstEn savoir plus
Disponibles quelque part : 14
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
Exigences : US National Science Foundation, US Department of Energy, US Department of …
adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods
MF Herbst, M Scheurer, T Fransson, DR Rehn, A Dreuw
Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (6), e1462, 2020
Exigences : German Research Foundation, Swedish Research Council
Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs
DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ...
The Journal of chemical physics 155 (20), 2021
Exigences : US National Science Foundation, US Department of Energy, US Department of …
DFTK: A Julian approach for simulating electrons in solids
MF Herbst, A Levitt, E Cancès
Proceedings of the JuliaCon conferences 3 (26), 69, 2021
Exigences : European Commission
Quantifying the error of the core–valence separation approximation
MF Herbst, T Fransson
The Journal of Chemical Physics 153 (5), 2020
Exigences : Swedish Research Council, European Commission
Polarizable embedding combined with the algebraic diagrammatic construction: Tackling excited states in biomolecular systems
M Scheurer, MF Herbst, P Reinholdt, JMH Olsen, A Dreuw, J Kongsted
Journal of Chemical Theory and Computation 14 (9), 4870-4883, 2018
Exigences : Villum Foundation, European Commission
Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory
MF Herbst, A Levitt
Journal of Physics: Condensed Matter 33 (8), 085503, 2020
Exigences : European Commission
Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions
DR Rehn, Z Rinkevicius, MF Herbst, X Li, M Scheurer, M Brand, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (6), e1528, 2021
Exigences : German Research Foundation, Knut and Alice Wallenberg Foundation, Swedish …
A posteriori error estimation for the non-self-consistent Kohn–Sham equations
MF Herbst, A Levitt, E Cancès
Faraday Discussions 224, 227-246, 2020
Exigences : European Commission
Surrogate models for quantum spin systems based on reduced-order modeling
MF Herbst, B Stamm, S Wessel, M Rizzi
Physical Review E 105 (4), 045303, 2022
Exigences : German Research Foundation, European Commission
A robust and efficient line search for self-consistent field iterations
MF Herbst, A Levitt
Journal of Computational Physics 459, 111127, 2022
Exigences : European Commission
Multitask methods for predicting molecular properties from heterogeneous data
KE Fisher, MF Herbst, YM Marzouk
The Journal of chemical physics 161 (1), 2024
Exigences : Fonds national suisse
Reduced basis surrogates for quantum spin systems based on tensor networks
P Brehmer, MF Herbst, S Wessel, M Rizzi, B Stamm
Physical Review E 108 (2), 025306, 2023
Exigences : German Research Foundation
Numerical stability and efficiency of response property calculations in density functional theory
E Cancès, MF Herbst, G Kemlin, A Levitt, B Stamm
Letters in Mathematical Physics 113 (1), 21, 2023
Exigences : European Commission, Federal Ministry of Education and Research, Germany
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