Open AccessThe fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions
Author(s) -
Yoshio Nishimoto,
Dmitri G. Fedorov
Publication year - 2021
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 - 10.1063/5.0039520
Subject(s) - periodic boundary conditions , tight binding , fragment molecular orbital , electrostatics , density functional theory , range (aeronautics) , lattice (music) , molecular physics , boundary value problem , polarization (electrochemistry) , ewald summation , physics , chemistry , molecular orbital , computational chemistry , molecular dynamics , materials science , electronic structure , molecule , quantum mechanics , acoustics , composite material
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