Excited-state nuclear forces on adiabatic potential-energy surfaces by time-dependent density-functional theory

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 85, Issue 1, 2012, Pages

  Haruyama, Jun ^a   Suzuki, Takahiro ^a   Hu, Chunping ^a   Watanabe, Kazuyuki ^a  

^a TOKYO UNIVERSITY OF SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONALLY EFFICIENT; FIRST-ORDER; LINEAR RESPONSE; MOLECULAR DYNAMICS SIMULATIONS; NON-ADIABATIC COUPLING; NUCLEAR FORCE; NUMERICAL DERIVATIVES; REAL-SPACE; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

BINDING ENERGY; DENSITY FUNCTIONAL THEORY; MOLECULAR PHYSICS; NUMERICAL METHODS; POTENTIAL ENERGY; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

EXCITED STATES;

EID: 84862942944     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.85.012516     Document Type: Article

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