JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy

Abstract Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a post-DFT calculation approach, i.e. by applying the functional to the charge density calculated using any standard DFT code, thus obtaining a new improved value for the total energy of the system. Nonlocal calculation is computationally quite expensive and s... Title of program: JuNoLo Catalogue Id: AEFM_v1_0 Nature of problem Obtaining the value of the nonlocal vdW-DF energy based on the charge density distribution obtained from some Density Functional Theory code. Versions of this program held in the CPC repository in Mendeley Data AEFM_v1_0; JuNoLo; 10.1016/j.cpc.2009.09.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)摘要 如今，主流的密度泛函理论（Density Functional Theory, DFT）程序均基于局域密度近似（Local Density Approximation, LDA）或半局域广义梯度近似（Semilocal Generalized Gradient Approximation, GGA）能量泛函。近年来，真正非局域能量泛函的理论已得到发展，该类泛函大多被用作DFT后计算方案：即通过将泛函应用于任意标准DFT程序计算得到的电荷密度，从而获得体系总能量的优化后新值。非局域计算的计算成本相对较高，且…… 程序名称：JuNoLo 目录编号：AEFM_v1_0 问题本质 基于某密度泛函理论程序所得电荷密度分布，计算非局域范德瓦尔斯密度泛函（van der Waals Density Functional, vdW-DF）的能量数值。 Mendeley数据中CPC库内的该程序版本 AEFM_v1_0; JuNoLo; 10.1016/j.cpc.2009.09.016 本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2018年）。