Dis-adiabatic dispersion in molecular dynamics

Sun, X

Sun, X (corresponding author), Fudan Univ, Dept Phys, State Key Lab Surface Phys, Shanghai 200433, Peoples R China.; Sun, X (corresponding author), Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Peoples R China.

CHEMICAL PHYSICS, 2021; 543 ():

Abstract

In molecular dynamics, "adiabatic approximation" assumes that, when nuclei are moving, electrons always stay in the same instantaneous eigen-state, it......

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