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pro vyhledávání: '"Feldmann, Robin"'
Autor:
Feldmann, Robin, Reiher, Markus
In this work, we combine the many-body formulation of the internally contracted multireference coupled cluster (ic-MRCC) method with Evangelista's multireference formulation of the driven similarity renormalization group (DSRG). The DSRG method can b
Externí odkaz:
http://arxiv.org/abs/2405.16139
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected CC. This is
Externí odkaz:
http://arxiv.org/abs/2404.06070
Publikováno v:
J. Phys. Chem. A 2023, 127, 8943-8954
We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree-Fock wave functions, which treat electrons and nuclei on equal footing. The molecular Hamiltonian obeys rotational and parity-inve
Externí odkaz:
http://arxiv.org/abs/2307.07842
Publikováno v:
J. Chem. Theory Comput. 2023, 19, 856-873
This work presents a general framework for deriving exact and approximate Newton self-consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from differential geometry. Within this framework, we extend the augmented Ro
Externí odkaz:
http://arxiv.org/abs/2210.10170
Publikováno v:
J. Chem. Theory Comput. 2022, 18, 1, 234-250
We recently introduced [J. Chem. Phys. 152 2020, 204103] the nuclear-electronic all-particle density matrix renormalization group method (NEAP-DMRG) to solve the molecular Schr\"{o}dinger equation, based on a stochastically optimized orbital basis, w
Externí odkaz:
http://arxiv.org/abs/2109.05377
Publikováno v:
J. Chem. Phys. 152, 204103 (2020)
We introduce the Nuclear Electronic All-Particle Density Matrix Renormalization Group (NEAP-DMRG) method for solving the time-independent Schr\"odinger equation simultaneously for electrons and other quantum species. In contrast to already existing m
Externí odkaz:
http://arxiv.org/abs/2003.04446
Akademický článek
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This work presents a general framework for deriving exact and approximate second-order self-consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from differential geometry. Within this framework, we extend the augmen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::334430eb31ce3f18427386cd56a32ed0
Akademický článek
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Autor:
Feldmann R; Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland., Mörchen M; Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland., Lang J; Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland., Lesiuk M; Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland., Reiher M; Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
Publikováno v:
The journal of physical chemistry. A [J Phys Chem A] 2024 Sep 30. Date of Electronic Publication: 2024 Sep 30.