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Fast numerical evaluation of time-derivative nonadiabatic couplings for mixed quantum-classical methods
Ilya G. Ryabinkin, Jayashree Nagesh, Artur F. Izmaylov
We have developed a numerical differentiation scheme which eliminates evaluation of overlap determinants in calculating the time-derivative non-adiabatic couplings (TDNACs). Evalua…
Why do mixed quantum-classical methods describe short-time dynamics through conical intersections so well? Analysis of geometric phase effects
Rami Gherib, Ilya G. Ryabinkin, Artur F. Izmaylov
Adequate simulation of non-adiabatic dynamics through conical intersection requires account for a non-trivial geometric phase (GP) emerging in electronic and nuclear wave-functions…
Problem-free time-dependent variational principle for open quantum systems
Loic Joubert-Doriol, Artur F. Izmaylov
Methods of quantum nuclear wave-function dynamics have become very efficient in simulating large isolated systems using the time-dependent variational principle (TDVP). However, a…