Quantum wavepacket ab initio molecular dynamics: Generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure

Journal of Chemical Physics

Volumn 133, Issue 18, 2010, Pages

  Li, Xiaohu ^a   Iyengar, Srinivasan S ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ANALYSIS OF THE VARIANCES; BASIS FUNCTIONS; BASIS SETS; COMPUTATIONAL COSTS; CONSERVATION PROPERTIES; DEGREES OF FREEDOM; DENSITY MATRIX; DETERMINISTIC SAMPLING; DIABATIC; DIABATIC STATE; ELECTRONIC DENSITY; EXTENDED LAGRANGIAN; GRID-BASED; HYDROGEN BONDED SYSTEMS; MULTI REFERENCE; ON-THE-FLY; ORDERS OF MAGNITUDE; PARAMETRIC VARIABLES; POTENTIAL SURFACES; QUANTUM NUCLEI; QUANTUM WAVE PACKETS; SINGLE PARTICLE; SUBSTANTIAL REDUCTION; TIME-DEPENDENT; TWO-ELECTRON INTEGRALS; VIBRATIONAL PROPERTIES;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LAGRANGE MULTIPLIERS; MATRIX ALGEBRA; MECHANICS; MOLECULAR DYNAMICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; WAVE PACKETS;

QUANTUM CHEMISTRY;

ARTICLE; CHEMICAL STRUCTURE; ELECTRON; HYDROGEN BOND; MAGNETISM; MOLECULAR DYNAMICS; QUANTUM THEORY; TIME;

ELECTRONS; HYDROGEN BONDING; MAGNETICS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; QUANTUM THEORY; TIME FACTORS;

EID: 78449286039     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3504167     Document Type: Article

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