基于全极化连续介质模型计算溶液分子的第一原理电子结构理论方法的发展和应用

thisisabriefreviewofsomerecentprogressinthedevelopmentandapplicationoffirstprincipleselectronicstructureapproachesformoleculesinsolution.inparticular,itaccountsforthebackground,theoreticalfeatures,andrepresentativeapplicationsofarecentlydeveloped,trulyaccuratecontinuumsolvationmodelwhichisknownassurfaceandvolumepolarizationforelectrostatics(svpe)orfullypolarizablecontinuummodel(fpcm)inliterature.thefpcm-basedfirst-principleselectronicstructureapproacheshavebeenwidelyemployedtostudyavarietyofchemicalandbiochemicalproblemsandserveasanintegratedpartofvariouscomputationalprotocolsforrationaldrugdesign.someperspectiveofthefutureofthefpcm-basedfirst-principleselectronicstructureapproachesisalsogiven.