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

So Hirata

关键词: BORN-OPPENHEIMER APPROXIMATION;    COMBUSTION;    DESIGN;    ELECTRON CORRELATION;    FORMIC ACID;    HYDROCARBONS;    HYDROFLUORIC ACID;    IMPLEMENTATION;    MOLECULAR CRYSTALS;    POLYMERS Computational quantum chemistry;    Electronic structure theory;   

DOI  :  10.2172/1032501
RP-ID  :  DOE/ER/15621
PID  :  OSTI ID: 1032501
Others  :  TRN: US1201294

美国|英语

来源: SciTech Connect

【 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.