Final Scientific/Technical Report: Breakthrough Design and Implementation of Many-Body Theories for Electron Correlation

Hirata, So

University of Florida

关键词: Hydrocarbons;    Combustion;    Electron Correlation;    Polymers Computational Quantum Chemistry;    Implementation;   

DOI  :  10.2172/1032501
RP-ID  :  DOE/ER/15621
RP-ID  :  FG02-04ER15621
RP-ID  :  1032501

美国|英语

来源: UNT Digital Library

【 摘 要 】

This report discusses the following highlights of the project: (1) grid-based Hartree-Fock equation solver; (2) explicitly correlated coupled-cluster and perturbation methods; (3) anharmonic vibrational frequencies and vibrationally averaged NMR and structural parameters of FHF; (4) anharmonic vibrational frequencies and vibrationally averaged structures of hydrocarbon combustion species; (5) anharmonic vibrational analysis of the guanine-cytosine base pair; (6) the nature of the Born-Oppenheimer approximation; (7) Polymers and solids Brillouin-zone downsampling - the modulo MP2 method; (8) explicitly correlated MP2 for extended systems; (9) fast correlated method for molecular crystals - solid formic acid; and (10) fast correlated method for molecular crystals - solid hydrogen fluoride.