Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method

Journal of Chemical Physics

Volumn 135, Issue 4, 2011, Pages

  Zheng, Guishan ^a   Niklasson, Anders M N ^b   Karplus, Martin ^a,c  

^a HARVARD UNIVERSITY   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

^c UNIVERSITÉ DE STRASBOURG   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACID MOLECULES; BORN-OPPENHEIMER MOLECULAR DYNAMICS; CONVERGENCE RATES; DENSITY FUNCTIONAL TIGHT BINDING METHOD; DISSIPATIVE FORCES; DYNAMICS STABILITY; ELECTRONIC VARIABLES; ENERGY DRIFT; FOCK MATRIX; GASPHASE; IMPROVED CONVERGENCE; LAGRANGIAN FORMALISM; LAGRANGIAN FORMULATIONS; LINEAR-RESPONSE THEORY; NUMBER OF ITERATIONS; PICOSECONDS; PROPAGATION ERROR; SCF CONVERGENCE; SELF-CONSISTENT CHARGES; SELF-CONSISTENT SOLUTION; SIMULATION TIME; STANDARD METHOD; TIME REQUIREMENTS; WATER MOLECULE; ZERO CHARGE;

AMINO ACIDS; BINDING ENERGY; DYNAMICS; LAGRANGE MULTIPLIERS; MOLECULES;

MOLECULAR DYNAMICS;

AMINO ACID; WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

AMINO ACIDS; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; WATER;

EID: 79961074707     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3605303     Document Type: Article

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