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Advances and applications in the F IREBALLab initio tight‐binding molecular‐dynamics formalism
Abstract
One of the outstanding advancements in electronic‐structure density‐functional methods is the Sankey–Niklewski (SN) approach [Sankey and Niklewski, Phys. Rev. B 40, 3979 (1989)]; a method for computing total energies and forces, within an ab initio tight‐binding formalism. Over the past two decades, several improvements to the method have been proposed and utilized to calculate materials ranging from biomolecules to semiconductors. In particular, the improved method (called F IREBALL) uses separable pseudopotentials and goes beyond the minimal sp 3 basis set of the SN method, allowing for double numerical (DN) basis sets with the addition of polarization orbitals and d‐orbitals to the basis set. Herein, we report a review of the method, some improved theoretical developments, and some recent application to a variety of systems.
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Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
Electrochemical Photolysis of Water at a Semiconductor Electrode
FUJISHIMA, A., & HONDA, K. (1972) · Nature · doi:10.1038/238037a0 · Cited by 34,169
Accurate and simple analytic representation of the electron-gas correlation energy
Perdew, J. P., & Wang, Y. (1992) · Physical Review B · doi:10.1103/physrevb.45.13244 · Cited by 25,089
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1992) · Physical Review B · doi:10.1103/physrevb.46.6671 · Cited by 22,269
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1993) · Physical Review B · doi:10.1103/physrevb.48.4978.2 · Cited by 17,144
Efficient pseudopotentials for plane-wave calculations
Troullier, N., & Martins, J. L. (1991) · Physical Review B · doi:10.1103/physrevb.43.1993 · Cited by 16,148
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Self-citation
Metadata
- Authors
- Lewis, J. P., Jelínek, P., Ortega, J., Demkov, A. A., Trabada, D. G., Haycock, B., Wang, H., Adams, G., Tomfohr, J. K., Abad, E., Wang, H., & Drabold, D. A.
- Venue
- physica status solidi (b)
- Publisher
- Wiley
- Published
- 2011-08-12
- Volume
- 248
- Issue
- 9
- Pages
- 1989-2007
- ISSN
- 0370-1972 (ISSN-L)
- 1521-3951
- OpenAlex
- W1980377763
- Cited by
- 253
- References
- 81
- FWCI
- 9.04
- Type
- journal article
- Language
- en
- Open access
- closed
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- Lewis, J. P., Jelínek, P., Ortega, J., Demkov, A. A., Trabada, D. G., Haycock, B., Wang, H., Adams, G., Tomfohr, J. K., Abad, E., Wang, H., & Drabold, D. A. (2011). Advances and applications in the F IREBALLab initio tight‐binding molecular‐dynamics formalism. physica status solidi (b). https://doi.org/10.1002/pssb.201147259
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