Alchemical perturbation density functional theory

被引:24
作者
von Rudorff, Guido Falk
von Lilienfeld, O. Anatole [1 ]
机构
[1] Univ Basel, Inst Phys Chem, Klingelbergstr 80, CH-4056 Basel, Switzerland
来源
PHYSICAL REVIEW RESEARCH | 2020年 / 2卷 / 02期
基金
瑞士国家科学基金会;
关键词
EXPLORING CHEMICAL SPACE; ELECTRON-DENSITY; ENERGY; ATOMS; TESTS;
D O I
10.1103/PhysRevResearch.2.023220
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We introduce an orbital-free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density functional estimates of properties of new molecules can be systematically surpassed-at negligible cost. The associated energy functional is an approximation to the integrated energy derivative, requiring only perturbed reference electron densities: No self-consistent field equations are necessary to estimate energies and electron densities. Electronic ground state properties considered include covalent bonding potentials, atomic forces, noncovalent interactions, and dipole and quadrupole moments.
引用
收藏
页数:6
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