求翻译:Perdew.Burke. Ernzerhof exchange-correlation functional是什么意思?待解决 悬赏分:1 - 离问题结束还有 Perdew.Burke. Ernzerhof exchange-correlation functional问题补充:匿名 2013-05-23 12:21:38 perdew.burke。 ernzerhof交换相关的功能 匿名 2013-05-23 12:23:18 Perdew.Burke.功能Ernzerhof的交换...
aenergy calculations were performed using the Amsterdam Density [translate] a(LDA) for the exchange and correlation were based on parametrization [translate] aexchange44 and the Perdew correction to correlation.45 The calculations [translate]
In order to discriminate between approximations to the exchange-correlation energyEXC[ρ↑,ρ↓],we employ the criterion of whether the functional is fitted to a certain experimental data set or if it is constructed to satisfy physical constraints. We present extensive test calculations for atoms an...
The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set - art. no. 234102 Marsman M and Kresse G 2005 The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set J. .....
aAll calculations have been carried out using the density functional theory (DFT) within the generalized-gradient approximation (GGA) [1], with the exchange-correlation functional of Perdew-Burke-Ernzerhof (PBE) [2, 3]. 所有演算使用密度功能理论(DFT)被执行了在推断梯度略计(GGA) [1之内],以交换...
over local exchange 11 E XC GGAd 3 r r x unif F xc r s , , s . 7 Thus we have F xc r s , , s F x s c unif r s , x unifF c r s , , t . 8 In the well-established Perdew-Wang-91 correlation functional PW91 Ref. 17 , H is expanded as ...
density functional theoryelectron affinityionisation potential/ Perdew-Burke-Ernzerhof exchange-correlation functionalatomsmoleculesnonempirical local spin-density functionalempirical functionalsatomization energiesG2 setIn order to discriminate between approximations to the exchange-correlation energyEXC[ρ↑,ρ↓],...
We construct a generalized gradient approximation (GGA) for the density n xc ( r , r + u ) at position r + u of the exchange-correlation hole surrounding... JP Perdew,K Burke,Y Wang - 《Physical Review B》 被引量: 154发表: 1998年 Construction of an optimal GGA functional for molecu...
The probability current density is used in addition to the electron density and its gradient as a variable in the construction of an exchange-correlation functional. Starting from the Perdew–Burke–Ernzerhof generalized gradient approximation, we employ exact conditions to build a nonempirical exchange...
We found that the local‐spin‐density exchange‐correlation approximation with a ''gradient correction'' for exchange gave an average deviation from experiment of only 3.7 kcal/mol. In the present work we assess the role of gradient corrections for dynamical correlation, and we enlarge our ...