TY - JOUR

T1 - Efficient density functional theory calculations with weak hydrogen quantum effect

T2 - Electron density analysis

AU - Shimazaki, Tomomi

AU - Kubo, Momoji

PY - 2012/2/16

Y1 - 2012/2/16

N2 - We have recently developed an efficient theoretical methodology that takes into account the weak nuclear quantum effect of hydrogen. In our methodology the differences between the weak hydrogen (nuclear) quantum effect and the Born-Oppenheimer approximation are described by a short-range Coulomb-like one-electron potential. Here, we focus on density functional theory (DFT) with the weak hydrogen quantum effect, and show that there is no strong DFT-functional dependence of the weak hydrogen quantum effect. In addition, we show an electron density analysis to investigate complex calculation results from different DFT functionals considering the hydrogen quantum effect.

AB - We have recently developed an efficient theoretical methodology that takes into account the weak nuclear quantum effect of hydrogen. In our methodology the differences between the weak hydrogen (nuclear) quantum effect and the Born-Oppenheimer approximation are described by a short-range Coulomb-like one-electron potential. Here, we focus on density functional theory (DFT) with the weak hydrogen quantum effect, and show that there is no strong DFT-functional dependence of the weak hydrogen quantum effect. In addition, we show an electron density analysis to investigate complex calculation results from different DFT functionals considering the hydrogen quantum effect.

UR - http://www.scopus.com/inward/record.url?scp=84856744807&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84856744807&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2011.12.059

DO - 10.1016/j.cplett.2011.12.059

M3 - Article

AN - SCOPUS:84856744807

SN - 0009-2614

VL - 525-526

SP - 134

EP - 139

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -