Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials

Journal of Chemical Physics

Volumn 148, Issue 10, 2018, Pages

  Poltavsky, Igor ^a   DiStasio, Robert A ^b   Tkatchenko, Alexandre ^a  

^a UNIVERSITY OF LUXEMBOURG   (Luxembourg)

^b Cornell University ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTATION THEORY; DEGREES OF FREEDOM (MECHANICS); DISTRIBUTION FUNCTIONS; MOLECULAR DYNAMICS; MOLECULES; PERTURBATION TECHNIQUES; QUANTUM ELECTRONICS;

EFFECTIVE TEMPERATURE; EQUILIBRIUM THERMODYNAMICS; FIRST PRINCIPLES MODELS; NUCLEAR QUANTUM EFFECTS; PATH-INTEGRAL MOLECULAR DYNAMICS; QUANTITATIVE ASSESSMENTS; RADIAL DISTRIBUTION FUNCTIONS; THERMODYNAMIC PERTURBATION THEORY;

QUANTUM THEORY;

ARTICLE; CALCULATION; ELECTRON; HEAT; MOLECULAR DYNAMICS; QUANTITATIVE ANALYSIS; THEORETICAL STUDY;

EID: 85037699745     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.5006596     Document Type: Article

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