期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 18, 期 31, 页码 21079-21091出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp00312e
关键词
-
资金
- National Science Foundation CAREER program [CHE-1149968]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1149968] Funding Source: National Science Foundation
We treat the density-to-potential inverse problem of time-dependent density functional theory as an optimization problem with a partial differential equation constraint. The unknown potential is recovered from a target density by applying a multilevel optimization method controlled by error estimates. We employ a classical optimization routine using gradients efficiently computed by the discrete adjoint method. The inverted potential has both a real and imaginary part to reduce reflections at the boundaries and other numerical artifacts. We demonstrate this method on model one-dimensional systems. The method can be straightforwardly extended to a variety of numerical solvers of the time-dependent Kohn-Sham equations and to systems in higher dimensions.
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