Analytical expression for the excited-state force from density-functional perturbation theory

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 86, Issue 6, 2012, Pages

  Tsukagoshi, Takayuki ^a   Sugino, Osamu ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL EXPRESSIONS; BENZENE MOLECULES; CONVERGENCE PROBLEMS; DENSITY-FUNCTIONAL PERTURBATION THEORY; DFPT; EIGENVALUES; ENERGY GRADIENTS; MOLECULAR DYNAMICS SIMULATIONS; NUCLEAR COORDINATES; ORBITALS; SINGULAR MATRIX; SMALL MOLECULES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

BENZENE; EIGENVALUES AND EIGENFUNCTIONS; EXCITED STATES; LATTICE VIBRATIONS; MOLECULAR DYNAMICS; MOLECULES; QUANTUM CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 84871306734     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.86.064501     Document Type: Article

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