first principles calculations

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1
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS from first-principles calculations.
Evarestov, Robert A;Kuzmin, Alexei;
2020 journal of computational chemistry DOI: 10.1002/jcc.26178 186 views
2
Numerical stability of time-dependent coupled-cluster methods for many-electron dynamics in intense laser pulses.
Kristiansen, Håkon Emil;Schøyen, Øyvind Sigmundson;Kvaal, Simen;Pedersen, Thomas Bondo;
2020 The Journal of Chemical Physics DOI: 10.1063/1.5142276 168 views
3
Quantifying Multireference Character in Multicomponent Systems with Heat-Bath Configuration Interaction.
Brorsen, Kurt R;
2020 journal of chemical theory and computation DOI: 10.1021/acs.jctc.9b0... 176 views
4
Computational design of p-(dimethylamino)benzylidene-derived push-pull polyenes with high first-hyperpolarizabilities.
Liu, Yidan;Yuan, Yizhong;Tian, Xiaohui;Yuan, Jianyong;Sun, Jinyu;
2020 Physical chemistry chemical physics : PCCP DOI: 10.1039/c9cp05631a 146 views
5
Absorbing boundary conditions for the time-dependent Schrödinger-type equations in R^{3}.
Wu, Xiaojie;Li, Xiantao;
2020 physical review e DOI: 10.1103/PhysRevE.101... 185 views

Related Journals

The Journal of Chemical Physics
ISSN: 1089-7690 925 views
journal of computational chemistry
ISSN: 1096-987X 593 views
physical review e
ISSN: 2470-0053 563 views

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