Capturing multireference excited states by constrained-density-functional theory
Author:
Funder
U.S. Department of Energy
Basic Energy Sciences
Publisher
American Physical Society (APS)
Link
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevA.101.032510/fulltext
Reference41 articles.
1. Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules
2. Description of ground and excited electronic states by ensemble density functional method with extended active space
3. Direct Extraction of Excitation Energies from Ensemble Density-Functional Theory
4. Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation
5. Generalised adiabatic connection in ensemble density-functional theory for excited states: example of the H2 molecule
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1. Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue;Journal of Chemical Theory and Computation;2022-04-26
2. Ensemble Density Functional Theory of Neutral and Charged Excitations;Topics in Current Chemistry;2021-11-26
3. Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set;Journal of Chemical Theory and Computation;2021-07-06
4. Nonadiabatic couplings from a variational excited state method based on constrained DFT;The Journal of Chemical Physics;2021-01-07
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