The DOI matches its Crossref record; 56 of the 56 references it cites were found in a registry or an index.
Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
Open accessAbstract
We present a method for obtaining outer-valence quasiparticle excitation energies from a density-functional-theory-based calculation, with an accuracy that is comparable to that of many-body perturbation theory within the GW approximation. The approach uses a range-separated hybrid density functional, with an asymptotically exact and short-range fractional Fock exchange. The functional contains two parameters, the range separation and the short-range Fock fraction. Both are determined nonempirically, per system, on the basis of the satisfaction of exact physical constraints for the ionization potential and frontier-orbital many-electron self-interaction, respectively. The accuracy of the method is demonstrated on four important benchmark organic molecules: perylene, pentacene, 3,4,9,10-perylene-tetracarboxylic-dianydride (PTCDA), and 1,4,5,8-naphthalene-tetracarboxylic-dianhydride (NTCDA). We envision that for the outer-valence excitation spectra of finite systems the approach could provide an inexpensive alternative to GW, opening the door to the study of presently out of reach large-scale systems.
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Cites
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Gap renormalization of molecular crystals from density-functional theory
Refaely-Abramson, S., Sharifzadeh, S., Jain, M., Baer, R., Neaton, J. B., & Kronik, L. (2013) · Physical Review B · doi:10.1103/physrevb.88.081204 · Cited by 309
Self-citationRefaely-Abramson, S., Jain, M., Sharifzadeh, S., Neaton, J. B., & Kronik, L. (2015) · Physical Review B · doi:10.1103/physrevb.92.081204 · Cited by 258
Self-citationHan, H., & Kim, E.-G. (2019) · Chemistry of Materials · doi:10.1021/acs.chemmater.9b01364 · Cited by 17
Metadata
- Authors
- Refaely-Abramson, S., Sharifzadeh, S., Govind, N., Autschbach, J., Neaton, J. B., Baer, R., & Kronik, L.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2012-11-28
- Volume
- 109
- Issue
- 22
- Pages
- 226405-226405
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2025299424
- Cited by
- 301
- References
- 56
- FWCI
- 12.30
- Type
- journal article
- Language
- en
- Open access
- green
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- Refaely-Abramson, S., Sharifzadeh, S., Govind, N., Autschbach, J., Neaton, J. B., Baer, R., & Kronik, L. (2012). Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional. Physical Review Letters. https://doi.org/10.1103/physrevlett.109.226405
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