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pro vyhledávání: '"Sokolov, Alexander A."'
Theoretical simulations of electron detachment processes are vital for understanding chemical redox reactions, semiconductor and electrochemical properties, and high-energy radiation damage. However, accurate calculations of ionized electronic states
Externí odkaz:
http://arxiv.org/abs/2411.10550
Publikováno v:
J. Phys. Chem. A 2024, 128, 5816-5831
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.
Publikováno v:
Advances in Quantum Chemistry Volume 90, 2024, Pages 121-155
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:
Vergara, José
Publikováno v:
The Slavic and East European Journal, 2017 Dec 01. 61(4), 919-921.
Externí odkaz:
https://www.jstor.org/stable/26633843
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