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- W2943100040 endingPage "77" @default.
- W2943100040 startingPage "43" @default.
- W2943100040 abstract "This chapter demonstrates electron dynamics in molecular aggregates in a light field involving initial local excitations and nonadiabatic molecular dynamics (NAMD) for a realistic molecular system using the program codes implemented in NTChem by the authors. The NAMD simulation is a useful tool to analyze dynamical processes on the excited state potential energy surfaces. The chapter focuses on J. C. Tully's trajectory surface hopping (TSH). The TSH is a kind of mixed quantum/classical method. While classical Newton's equation of motion controls the time evolution of nuclei, time-dependent Schrodinger equation determines the electronic wave-function describing the population of each state. NTChem is designed for high performance on a computer with many compute nodes, and thus, it makes optimum use of the K computer's processing power. Therefore, the development of the current program offers thorough understanding of photodynamical processes of large and complicated molecular systems in an unprecedented scale of size and time." @default.
- W2943100040 created "2019-05-09" @default.
- W2943100040 creator A5018118858 @default.
- W2943100040 creator A5045907415 @default.
- W2943100040 creator A5078930923 @default.
- W2943100040 date "2019-05-03" @default.
- W2943100040 modified "2023-10-16" @default.
- W2943100040 title "Excited State Dynamics in <scp>NTChem</scp>" @default.
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