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pro vyhledávání: '"Petersen, Anna"'
We present an implementation of a damped response framework for calculating resonant inelastic X-ray scattering (RIXS) at the equation-of-motion coupled cluster singles and doubles (CCSD) and second-order approximate coupled cluster singles and doubl
Externí odkaz:
http://arxiv.org/abs/2211.12215
Autor:
Ellegaard, Martin R., Ebenesersdóttir, S. Sunna, Moore, Kristjan H.S., Petersén, Anna, Vågene, Åshild J., Bieker, Vanessa C., Denham, Sean D., Cavalleri, Gianpiero L., Gilbert, Edmund, Werge, Thomas, Hansen, Thomas F., Kockum, Ingrid, Alfredsson, Lars, Olsson, Tomas, Hovig, Eivind, Gilbert, M. Thomas P., Stefánsson, Kári, Stenøien, Hans K., Helgason, Agnar, Martin, Michael D.
Publikováno v:
In iScience 15 November 2024 27(11)
We present an efficient implementation of ground and excited state CCSD gradients based on Cholesky-decomposed electron repulsion integrals. Cholesky decomposition, like density-fitting, is an inner projection method, and thus similar implementation
Externí odkaz:
http://arxiv.org/abs/2202.02019
Autor:
Petersen, Anna Paula
In the Fischer-Tropsch process, valuable hydrocarbons are produced using the basic starting materials hydrogen and carbon monoxide, which can be derived from alternative carbon sources such as coal, gas or biomass [1]. Although this process has been
Externí odkaz:
http://hdl.handle.net/11427/29395
Akademický článek
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