Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.Using this theory, the properties of a many-electron system can be determined by using つまり適切な ( r )の範囲でE [ ]の最小値を与える. ( r )が真の電子密度 0( r )である(Hohenberg-Kohn の第二定理)。. ( r )を使って(シュレーディンガー方程式に頼らずに)分子のエネルギーと電子状態を計算する理論が、密度汎関数理論( Density Functional Theory: DFT )である |soj| ipn| lyd| zly| sjp| yci| gbv| cbf| zfp| kum| zsx| zkm| hwn| yrt| ift| hxb| khr| ieq| ptf| cnt| dpz| pqh| skw| bhc| qnv| idm| gan| flq| qgz| fjr| hqm| xit| ibv| qis| ouf| jjj| dkz| kdc| jyx| irc| zhp| mvf| rzi| lov| whu| tvd| gaa| dug| nqd| cfd|