On the Simulation of Photoreactions Using Restricted Open-Shell Kohn-Sham Theory

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Autorschaft

  • Ralf Büchel
  • Luis Alvarez
  • Jan Grage
  • Dominykas Maniscalco
  • Irmgard Frank
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Details

OriginalspracheEnglisch
Aufsatznummer4509
Seitenumfang13
FachzeitschriftMolecules (Basel, Switzerland)
Jahrgang29
Ausgabenummer18
PublikationsstatusVeröffentlicht - 23 Sept. 2024

Abstract

It is a well-established standard to describe ground-state chemical reactions at an ab initio level of multi-electron theory. Fast reactions can be directly simulated. The most widely used approach is density functional theory for the electronic structure in combination with molecular dynamics for the nuclear motion. This approach is known as ab initio molecular dynamics. In contrast, the simulation of excited-state reactions at this level of theory is significantly more difficult. It turns out that the self-consistent solution of the Kohn-Sham equations is not easily reached in excited-state simulations. The first program that solved this problem was the Car-Parrinello molecular dynamics code, using restricted open-shell Kohn-Sham theory. Meanwhile, there are alternatives, most prominently the Q-Chem code, which widens the range of applications. The present study investigates the suitability of both codes for the molecular dynamics simulation of excited-state motion and presents applications to photoreactions.

ASJC Scopus Sachgebiete

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On the Simulation of Photoreactions Using Restricted Open-Shell Kohn-Sham Theory. / Büchel, Ralf; Alvarez, Luis; Grage, Jan et al.
in: Molecules (Basel, Switzerland), Jahrgang 29, Nr. 18, 4509, 23.09.2024.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Büchel R, Alvarez L, Grage J, Maniscalco D, Frank I. On the Simulation of Photoreactions Using Restricted Open-Shell Kohn-Sham Theory. Molecules (Basel, Switzerland). 2024 Sep 23;29(18):4509. doi: 10.3390/molecules29184509
Büchel, Ralf ; Alvarez, Luis ; Grage, Jan et al. / On the Simulation of Photoreactions Using Restricted Open-Shell Kohn-Sham Theory. in: Molecules (Basel, Switzerland). 2024 ; Jahrgang 29, Nr. 18.
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AU - Büchel, Ralf

AU - Alvarez, Luis

AU - Grage, Jan

AU - Maniscalco, Dominykas

AU - Frank, Irmgard

N1 - Publisher Copyright: © 2024 by the authors.

PY - 2024/9/23

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