The DOI matches its Crossref record; 42 of the 42 references it cites were found in a registry or an index.
Adiabatic density-functional perturbation theory
Abstract
The treatment of adiabatic perturbations within density-functional theory is examined, at arbitrary order of the perturbation expansion. Due to the extremal property of the energy functional, standard variation-perturbation theorems can be used. The different methods (Sternheimer equation, extremal principle, Green's function, and sum over state) for obtaining the perturbation expansion of the wave functions are presented. The invariance of the Hilbert space of occupied wave functions with respect to a unitary transformation leads to the definition of a ``parallel-transport-gauge'' and a ``diagonal-gauge'' perturbation expansion. Then, the general expressions are specialized for the second, third, and fourth derivative of the energy, with an example of application of the method up to third order.
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Cites
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Cited by
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,281
Advanced capabilities for materials modelling with Q uantum ESPRESSO
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., et al. (2017) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/aa8f79 · Cited by 8,361
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
Gonze, X., & Lee, C. (1997) · Physical Review B · doi:10.1103/physrevb.55.10355 · Cited by 3,412
Self-citationRecent developments in the ABINIT software package
Gonze, X., Jollet, F., Abreu Araujo, F., Adams, D., Amadon, B., Applencourt, T., Audouze, C., Beuken, J.-M., Bieder, J., Bokhanchuk, A., et al. (2016) · Computer Physics Communications · doi:10.1016/j.cpc.2016.04.003 · Cited by 895
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Metadata
- Authors
- Gonze, X.
- Venue
- Physical Review A
- Publisher
- American Physical Society (APS)
- Published
- 1995-08-01
- Volume
- 52
- Issue
- 2
- Pages
- 1096-1114
- ISSN
- 0556-2791 (ISSN-L)
- 1050-2947
- 1094-1622
- OpenAlex
- W2082050320
- Cited by
- 667
- References
- 42
- FWCI
- 3.66
- Type
- journal article
- Language
- en
- Open access
- closed
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