Zobrazeno 1 - 10
of 32 573
pro vyhledávání: '"GAUSSIAN-BASIS SETS"'
Publikováno v:
Journal of Chemical Physics, 2023, 159 (6): 06410
Despite the fact that most quantum chemistry basis sets are designed for accurately modelling valence chemistry, these general-purpose basis sets continue to be widely used to model core-dependent properties. Core-specialised basis sets are designed
Externí odkaz:
http://arxiv.org/abs/2409.03994
Autor:
Lu, Jun-Bo1,2 (AUTHOR), Zhang, Yang-Yang1,2 (AUTHOR), Jiang, Xue-Lian2 (AUTHOR), Ye, Lian-Wei3 (AUTHOR), Li, Jun1,2,3 (AUTHOR) junli@tsinghua.edu.cn
Publikováno v:
Journal of Chemical Physics. 10/7/2024, Vol. 161 Issue 13, p1-13. 13p.
Akademický článek
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Akademický článek
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The bulk photovoltaic effect is an experimentally verified phenomenon by which a direct charge current is induced within a non-centrosymmetric material by light illumination. Calculations of its intrinsic contribution, the shift current, are nowadays
Externí odkaz:
http://arxiv.org/abs/2308.09641
Autor:
Duchemin, Ivan, Levitt, Antoine
We present a method to compute the photoionization spectra of atoms and molecules in linear response time-dependent density functional theory. The electronic orbital variations corresponding to ionized electrons are expanded on a basis set of delocal
Externí odkaz:
http://arxiv.org/abs/2305.13736
Publikováno v:
ACS Omega 7, 48261 (2022)
The choice of Gaussian basis functions for computing the ground-state properties of molecules, and clusters, employing wave-function-based electron-correlated approaches, is a well-studied subject. However, the same cannot be said when it comes to th
Externí odkaz:
http://arxiv.org/abs/2301.02413
Autor:
Pathak, Shivesh, López, Ignacio Ema, Lee, Alex J., Bricker, William P., Fernández, Rafael López, Lehtola, Susi, Rackers, Joshua A.
Publikováno v:
J. Chem. Phys. 158, 014104 (2023)
The Hellmann-Feynman (HF) theorem provides a way to compute forces directly from the electron density, enabling efficient force calculations for large systems through machine learning (ML) models for the electron density. The main issue holding back
Externí odkaz:
http://arxiv.org/abs/2207.03587
Autor:
Ye, Hong-Zhou, Berkelbach, Timothy C.
Publikováno v:
J. Chem. Theory Comput. 2022, 18, 3, 1595-1606
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis sets commonly
Externí odkaz:
http://arxiv.org/abs/2112.05824
Autor:
Bussy, Augustin1 (AUTHOR) augustin.bussy@chem.uzh.ch, Hutter, Jürg1 (AUTHOR) hutter@chem.uzh.ch
Publikováno v:
Journal of Chemical Physics. 2/14/2024, Vol. 160 Issue 6, p1-12. 12p.