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Recent Advances in Density Functional Methods: (Part I)
Abstract
Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the
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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
Theory of surface plasmons and surface-plasmon polaritons
Pitarke, J. M., Silkin, V. M., Chulkov, E. V., & Echenique, P. M. (2007) · Reports on Progress in Physics · doi:10.1088/0034-4885/70/1/r01 · Cited by 1,524
octopus: a first-principles tool for excited electron–ion dynamics
Marques, M. (2003) · Computer Physics Communications · doi:10.1016/s0010-4655(02)00686-0 · Cited by 782
Rohrdanz, M. A., Martins, K. M., & Herbert, J. M. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3073302 · Cited by 705
Implementation of time-dependent density functional response equations
van Gisbergen, S. J. A., Snijders, J. G., & Baerends, E. J. (1999) · Computer Physics Communications · doi:10.1016/s0010-4655(99)00187-3 · Cited by 676
Metadata
- Authors
- Chong, D. P.
- Venue
- Recent Advances in Computational Chemistry
- Publisher
- WORLD SCIENTIFIC
- Published
- 1995-11
- ISSN
- 2010-197X (ISSN-L)
- DOI
- 10.1142/2914
- OpenAlex
- W4230608236
- Cited by
- 960
- References
- 0
- FWCI
- 3.04
- Type
- book
- Language
- en
- Open access
- closed
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