The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Direct optimization method to study constrained systems within density-functional theory
Abstract
Consider a system with an arbitrary constraint on its electron density (e.g., that there are $N$ charges on a certain group of atoms). We show that in Kohn-Sham density functional theory, the minimum energy state consistent with the constraint is actually a maximum with respect to the constraint potential, and that this solution is unique. This leads us to an efficient algorithm for calculations on constrained systems. Illustrative studies are shown for charge transfer in the zincbacteriochlorin-bacteriochlorin complex, polyene and alkane chains.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Density-Functional Theory for Time-Dependent Systems
Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914
Cited by
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer
Wu, Q., & Van Voorhis, T. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct0503163 · Cited by 323
Self-citationTheoretical Modeling of Electrochemical Proton-Coupled Electron Transfer
Warburton, R. E., Soudackov, A. V., & Hammes-Schiffer, S. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00929 · Cited by 322
Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
Norman, P., & Dreuw, A. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00156 · Cited by 312
Metadata
- Authors
- Wu, Q., & Van Voorhis, T.
- Venue
- Physical Review A
- Publisher
- American Physical Society (APS)
- Published
- 2005-08-16
- Volume
- 72
- Issue
- 2
- ISSN
- 0556-2791 (ISSN-L)
- 1050-2947
- 1094-1622
- OpenAlex
- W2022614861
- Cited by
- 541
- References
- 4
- FWCI
- 6.56
- Type
- journal article
- Language
- en
- Open access
- closed
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