Mixed-quantum-classical or fully-quantized dynamics? A unified code to compare methods (CROSBI ID 312620)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Coonjobeeharry, J. ; Spinlove, K. E. ; Sanz Sanz, C. ; Sapunar, Marin ; Došlić, Nađa ; Worth, G. A.
engleski
Mixed-quantum-classical or fully-quantized dynamics? A unified code to compare methods
Three methods for non-adiabatic dynamics are compared to highlight their capabilities. Multi-configurational time-dependent Hartree is a full grid-based solution to the time-dependent Schrödinger equation, variational multi-configurational Gaussian (vMCG) uses a less flexible but unrestricted Gaussian wavepacket basis, and trajectory surface hopping (TSH) replaces the nuclear wavepacket with a swarm of classical trajectories. Calculations with all methods using a model Hamiltonian were performed. The vMCG and TSH were also then run in a direct dynamics mode, with the potential energy surfaces calculated on-the-fly using quantum chemistry calculations. All dynamics calculations used the Q uantics package, with the TSH calculations using a new interface to a surface hopping code. A novel approach to calculate adiabatic populations from grid-based quantum dynamics using a time-dependent discrete variable representation is presented, allowing a proper comparison of methods.
MCTDH ; direct dynamics ; non-adiabatic dynamics ; vMCG ; surface hopping
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Podaci o izdanju
380 (2223)
2022.
20200386
17
objavljeno
1364-503X
1471-2962
10.1098/rsta.2020.0386