期刊
PHYSICAL REVIEW A
卷 83, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.83.042501
关键词
-
资金
- MEC [FIS2007-65702-C02-01]
- ACI promociona [ACI2009-1036]
- Grupos Consolidados UPV/EHU del Gobierno Vasco [IT-319-07]
- e-I3 ETSF project [211956]
- National Science Foundation [CHE-0647913]
- Research Corporation for Science Advancement
- CUNY High Performance Computing Center under NSF [CNS-0855217, CNS-0958379]
- Division Of Computer and Network Systems
- Direct For Computer & Info Scie & Enginr [0855217] Funding Source: National Science Foundation
Long-range charge-transfer excitations pose a major challenge for time-dependent density-functional approximations. We show that spin-symmetry breaking offers a simple solution for molecules composed of open-shell fragments, yielding accurate excitations at large separations when the acceptor effectively contains one active electron. Unrestricted exact-exchange and self-interaction-corrected functionals are performed on one-dimensional models and on the real LiH molecule within the pseudopotential approximation to demonstrate our results.
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