期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 18, 期 31, 页码 21032-21039出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp00310a
关键词
-
资金
- NSF [CHE-1362825]
- Research Computing and Cyberinfrastructure, a unit of Information Technology Services at Penn State
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1362825] Funding Source: National Science Foundation
Subsystem density functional theory (subsystem DFT) is a DFT partitioning method that is exact in principle, but depends on approximations to the kinetic energy density functional (KEDF). One may avoid the use of approximate KEDFs by ensuring that the inter-subsystem molecular orbitals are orthogonal, termed external orthogonality (EO). We present a method that extends a subsystem DFT method, that includes EO, into the time-dependent DFT (TDDFT) regime. This method therefore removes the need for approximations to the kinetic energy potential and kernel, and we show that it can accurately reproduce the supermolecular TDDFT results for weakly and strongly coupled subsystems, and for systems with strongly overlapping densities (where KEDF approximations traditionally fail).
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据