Open AccessToward accurate reaction energetics for molecular line growth at surface: Quantum Monte Carlo and density functional theory calculations
Author(s) -
Yosuke Kanai,
Noboru Takeuchi
Publication year - 2009
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.3265768
Subject(s) - density functional theory , energetics , quantum monte carlo , diffusion monte carlo , dimer , potential energy surface , monte carlo method , line (geometry) , diffusion , hybrid functional , physics , computational chemistry , molecular physics , chemistry , molecule , quantum mechanics , thermodynamics , monte carlo molecular modeling , mathematics , statistics , geometry , nuclear magnetic resonance , markov chain monte carlo
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