4.8 Article

Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Tuned range separated hybrid functionals for solvated low bandgap oligomers

Thiago B. de Queiroz et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems

Olga S. Bokareva et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Materials Science, Multidisciplinary

Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory

Sivan Refaely-Abramson et al.

PHYSICAL REVIEW B (2015)

Review Chemistry, Multidisciplinary

Delocalization Error and Functional Tuning in Kohn-Sham Calculations of Molecular Properties

Jochen Autschbach et al.

ACCOUNTS OF CHEMICAL RESEARCH (2014)

Article Physics, Multidisciplinary

Frequency Dependence of the Exact Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory

M. Thiele et al.

PHYSICAL REVIEW LETTERS (2014)

Article Materials Science, Multidisciplinary

Orbital gap predictions for rational design of organic photovoltaic materials

Heidi Phillips et al.

ORGANIC ELECTRONICS (2014)

Article Chemistry, Physical

Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats

Andreas Karolewski et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Optical absorption in donor-acceptor polymers - alternating vs. random

Andreas Karolewski et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

Leeor Kronik et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Physics, Multidisciplinary

Kohn-Sham Self-Interaction Correction in Real Time

D. Hofmann et al.

PHYSICAL REVIEW LETTERS (2012)

Review Chemistry, Multidisciplinary

Molecular Understanding of Organic Solar Cells: The Challenges

Jean-Luc Bredas et al.

ACCOUNTS OF CHEMICAL RESEARCH (2009)

Article Chemistry, Multidisciplinary

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

Tamar Stein et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Physical

Excitation energies in density functional theory: An evaluation and a diagnostic test

Michael J. G. Peach et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

A simple effective potential for exchange

Axel D. Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

A long-range correction scheme for generalized-gradient-approximation exchange functionals

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)