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A New Method for Calculating Wave Functions in Crystals
Abstract
For many problems in the electron theory of metals none of the methods hitherto used to calculate the eigenfunctions and energy values of an electron in a crystal lattice is satisfactory. It is here proposed that these wave functions and energies be calculated by solving a secular equation with wave functions ${\ensuremath{\chi}}_{k}$ which are simply plane waves made orthogonal to the core eigenfunctions. The rapidity of convergence to be expected for such a procedure is discussed. Some methods for practical computation are suggested, and expressions are given for the matrix elements occurring in the secular equation.
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Cited by
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Bachelet, G. B., Hamann, D. R., & Schlüter, M. (1982) · Physical Review B · doi:10.1103/physrevb.26.4199 · Cited by 3,385
Basis Set Exchange: A Community Database for Computational Sciences
Schuchardt, K. L., Didier, B. T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., & Windus, T. L. (2007) · Journal of Chemical Information and Modeling · doi:10.1021/ci600510j · Cited by 3,163
Pseudopotentials for high-throughput DFT calculations
Garrity, K. F., Bennett, J. W., Rabe, K. M., & Vanderbilt, D. (2014) · Computational Materials Science · doi:10.1016/j.commatsci.2013.08.053 · Cited by 1,644
Pseudopotential methods in condensed matter applications
Pickett, W. E. (1989) · Computer Physics Reports · doi:10.1016/0167-7977(89)90002-6 · Cited by 915
From DFT to machine learning: recent approaches to materials science–a review
Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852
Metadata
- Authors
- Herring, C.
- Venue
- Physical Review
- Publisher
- American Physical Society (APS)
- Published
- 1940-06-15
- Volume
- 57
- Issue
- 12
- Pages
- 1169-1177
- ISSN
- 0031-899X (ISSN-L)
- OpenAlex
- W2027642442
- Cited by
- 525
- References
- 0
- FWCI
- 12.34
- Type
- journal article
- Language
- en
- Open access
- closed
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