Zobrazeno 1 - 10
of 816
pro vyhledávání: '"Sokolov, Alexander A."'
We present an efficient implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron spectra (XPS). Taking advantage of spin adaptation, automatic code generation, and
Externí odkaz:
http://arxiv.org/abs/2405.08161
Publikováno v:
J. Chem. Theory Comput. 2024, 20, 11, 4676-4688
We present a formulation and implementation of second-order quasidegenerate N-electron valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description of spin-orbit coupling and dynamic correlation effects in multiconfigurati
Externí odkaz:
http://arxiv.org/abs/2404.04716
Publikováno v:
J. Chem. Phys. 160, 204104 (2024)
Algebraic diagrammatic construction (ADC) is a computationally efficient approach for simulating excited electronic states, absorption spectra, and electron correlation. Due to their origin in perturbation theory, the single-reference ADC methods may
Externí odkaz:
http://arxiv.org/abs/2403.06241
Publikováno v:
Phys. Chem. Chem. Phys., 2024, 26, 15927-15938
Accurate simulations of transient X-ray photoelectron spectra (XPS) provide unique opportunities to bridge the gap between theory and experiment in understanding the photoactivated dynamics in molecules and materials. However, simulating X-ray photoe
Externí odkaz:
http://arxiv.org/abs/2402.15599
Autor:
Sokolov, Alexander Yu.
The concept of Dyall zeroth-order Hamiltonian [Dyall, K. G. J. Chem. Phys., 102, 4909-4918 (1995)] has been instrumental in the development of intruder- and parameter-free multireference perturbation theories for the efficient treatment of static and
Externí odkaz:
http://arxiv.org/abs/2401.11262
Autor:
Mazin, Ilia M., Sokolov, Alexander Yu.
Publikováno v:
J. Chem. Theory Comput. 2023, 19 (15), 4991-5006
We report the development and benchmark of multireference algebraic diagrammatic construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption spectra (XAS). Our work features an implementation that incorporates core-va
Externí odkaz:
http://arxiv.org/abs/2305.03836
Publikováno v:
J. Chem. Theory Comput. 19, 3037-3053 (2023)
Charged excitations are electronic transitions that involve a change in the total charge of a molecule or material. Understanding the properties and reactivity of charged species requires insights from theoretical calculations that can accurately des
Externí odkaz:
http://arxiv.org/abs/2303.02856
Publikováno v:
J. Phys. Chem. A 127, 546-559 (2023)
We present the first implementation of spin-orbit coupling effects in fully internally contracted second-order quasidegenerate N-electron valence perturbation theory (SO-QDNEVPT2). The SO-QDNEVPT2 approach enables the computations of ground- and exci
Externí odkaz:
http://arxiv.org/abs/2211.06466
Autor:
Severin, Anna, Strinzel, Michaela, Egger, Matthias, Barros, Tiago, Sokolov, Alexander, Mouatt, Julia Vilstrup, Müller, Stefan
The journal impact factor (JIF) is often equated with journal quality and the quality of the peer review of the papers submitted to the journal. We examined the association between the content of peer review and JIF by analysing 10,000 peer review re
Externí odkaz:
http://arxiv.org/abs/2207.09821
Publikováno v:
J. Chem. Theory Comput. 2022, 18, 5337-5348
We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC). The EA/IP-ADC approach has a computational cost similar to the grou
Externí odkaz:
http://arxiv.org/abs/2205.14763