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

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 prominentl

SUBMITTER: Buchel R 

PROVIDER: S-EPMC11434057 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature