Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Eirik F, Kjønstad"'
Autor:
Eirik F. Kjønstad, O. Jonathan Fajen, Alexander C. Paul, Sara Angelico, Dennis Mayer, Markus Gühr, Thomas J. A. Wolf, Todd J. Martínez, Henrik Koch
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-10 (2024)
Abstract The fate of thymine upon excitation by ultraviolet radiation has been the subject of intense debate. Today, it is widely believed that its ultrafast excited state gas phase decay stems from a radiationless transition from the bright π π* s
Externí odkaz:
https://doaj.org/article/d9fd1a56414d4fefb7397f242445ed34
Autor:
Eirik F. Kjønstad, Henrik Koch
Publikováno v:
The Journal of Chemical Physics. 158
We present an efficient implementation of analytical non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model. The derivative coupling elements are evaluated in a biorthonormal formulation in which the nuclear deri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b09ae72e190b7059b0c1f225fc89dc2a
https://doi.org/10.1063/5.0145189
https://doi.org/10.1063/5.0145189
Publikováno v:
Physical Review X, Vol 10, Iss 4, p 041043 (2020)
We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provides a nonperturbative description of cavity-induced effects in ground
Externí odkaz:
https://doaj.org/article/31bced94075a48868f5f35d03c6e0f6b
Publikováno v:
Journal of Chemical Theory and Computation
We introduce a new algorithm for the construction of the two-electron contributions to the Fock matrix in multilevel Hartree–Fock (MLHF) theory. In MLHF, the density of an active molecular region is optimized, while the density of an inactive regio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::703808ae1cbbf3e49b71a6eeefe6b374
https://doi.org/10.1021/acs.jctc.1c00299
https://doi.org/10.1021/acs.jctc.1c00299
Publikováno v:
The Journal of chemical physics. 154(11)
We report a production-level implementation of equation-of-motion coupled-cluster method with double electron- attaching EOM operators of 2p and 3p1h types, EOM-DEA-CCSD. This ansatz, suitable for treating electronic structure patterns that can be de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::278fc20299c6839c6ad966b53bee4ff5
https://pubmed.ncbi.nlm.nih.gov/33752380
https://pubmed.ncbi.nlm.nih.gov/33752380
Autor:
Eirik F. Kjønstad, Henrik Koch
Publikováno v:
Journal of Chemical Theory and Computation
In coupled cluster theory, the electronic states are biorthonormal in the sense that the left states are orthonormal to the right states. Here, we present an extension of this formalism to a left and right total molecular wave function. Starting from
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8ad74e2167a2a1c87c05891c749a92e
https://hdl.handle.net/11384/94376
https://hdl.handle.net/11384/94376
Multilevel CC2 and CCSD in reduced orbital spaces: electronic excitations in large molecular systems
Publikováno v:
Journal of Chemical Theory and Computation
We present efficient implementations of the multilevel CC2 (MLCC2) and multilevel CCSD (MLCCSD) models. As the system size increases, MLCC2 and MLCCSD exhibit the scaling of the lower level coupled cluster model. In order to treat large systems, we c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47b39ea227dfe0eb35d3be419d4ad472
http://arxiv.org/abs/2006.05226
http://arxiv.org/abs/2006.05226
Autor:
Sarai D, Folkestad, Eirik F, Kjønstad, Rolf H, Myhre, Josefine H, Andersen, Alice, Balbi, Sonia, Coriani, Tommaso, Giovannini, Linda, Goletto, Tor S, Haugland, Anders, Hutcheson, Ida-Marie, Høyvik, Torsha, Moitra, Alexander C, Paul, Marco, Scavino, Andreas S, Skeidsvoll, Åsmund H, Tveten, Henrik, Koch
Publikováno v:
The Journal of chemical physics. 152(18)
The e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::4fbeb5bbe93a67aa0a7fe9fb86de03bb
https://pubmed.ncbi.nlm.nih.gov/32414265
https://pubmed.ncbi.nlm.nih.gov/32414265
We introduce a multimodel approach to solve coupled cluster equations, employing a quasi Newton algorithm for the ground state and an Olsen algorithm for the excited states. In these algorithms, both of which can be viewed as Newton algorithms, the J
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec9f2320570d6904d85e904888371881
http://arxiv.org/abs/2004.07773
http://arxiv.org/abs/2004.07773