The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Direct Method for Optimized Effective Potentials in Density-Functional Theory
Abstract
The conventional optimized effective potential method is based on a difficult-to-solve integral equation. In the new method, this potential is constructed as a sum of a fixed potential and a linear combination of basis functions. The energy derivatives with respect to the coefficients of the linear combination are obtained. This enables calculations by optimization methods. Accurate atomic and molecular calculations with Gaussian basis sets are presented for exact exchange functionals. This efficient and accurate method for the optimized effective potential should play an important role in the development and application of density functionals.
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Cites
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Self-citationA new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Cited by
Many-electron self-interaction error in approximate density functionals
Mori-Sánchez, P., Cohen, A. J., & Yang, W. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2403848 · Cited by 745
Self-citationWu, Q., & Yang, W. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1535422 · Cited by 337
Self-citationConstrained 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
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Metadata
- Authors
- Yang, W., & Wu, Q.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2002-09-16
- Volume
- 89
- Issue
- 14
- Pages
- 143002-143002
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2080110676
- Cited by
- 285
- References
- 2
- FWCI
- 10.52
- Type
- journal article
- Language
- en
- Open access
- closed
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