Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: An algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data

Journal of Chemical Physics

Volumn 132, Issue 10, 2010, Pages

  Zhu, Xiaolei ^a   Yarkony, David R ^a  

^a JOHNS HOPKINS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BOUND STATE; CONICAL INTERSECTION; CONICAL TOPOGRAPHY; COUPLED ELECTRONIC STATE; CROSS PRODUCT; ENERGY RANGES; EXPONENTIALS; FITTING PROCEDURE; INVERSION SYMMETRY; LEAST SQUARE; MATRIX; MINIMUM ENERGY; MINIMUM ENERGY POINT; MULTI-CHANNEL; NON-ADIABATIC; NON-ADIABATIC DYNAMICS; NONLOCAL; NORMAL EQUATIONS; NUCLEAR CONFIGURATION; NUCLEAR COORDINATES; ON THE FLIES; ROOT MEAN SQUARE ERRORS;

ELECTRONIC PROPERTIES; ELECTRONIC STATES; ELECTRONIC STRUCTURE; PHOTODISSOCIATION; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SURFACE PHENOMENA;

HAMILTONIANS;

EID: 77949635811     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3324982     Document Type: Article

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