The DOI matches its Crossref record; 44 of the 44 references it cites were found in a registry or an index.
Density fitting in second-order linear-r12 Møller–Plesset perturbation theory
Abstract
Density fitting is used to approximate all of the 4-index 2-electron integrals in the explicitly correlated MP2-R12 theory of Kutzelnigg and Klopper. The resulting method—DF-MP2-R12—requires only 2- and 3-index integrals over various 2-electron operators, and is extremely efficient. The errors arising from the fitting process can be made small by using robust fitting formulas throughout, such that the error in each fitted integral is quadratic in the error of the fitted orbital product densities. Sample calculations on glycine reveal that for large basis sets DF-MP2-R12 is faster than a standard MP2 calculation and takes only a small fraction of the time for the Hartree–Fock calculation.
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Cites
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Cited by
Peterson, K. A., Adler, T. B., & Werner, H.-J. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2831537 · Cited by 1,444
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
General orbital invariant MP2-F12 theory
Werner, H.-J., Adler, T. B., & Manby, F. R. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2712434 · Cited by 542
Self-citationInitiation of explicitly correlated Slater-type geminal theory
Ten-no, S. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.09.041 · Cited by 490
R12 methods in explicitly correlated molecular electronic structure theory
Klopper, W., Manby, F. R., Ten-No, S., & Valeev, E. F. (2006) · International Reviews in Physical Chemistry · doi:10.1080/01442350600799921 · Cited by 425
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Metadata
- Authors
- Manby, F. R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2003-09-01
- Volume
- 119
- Issue
- 9
- Pages
- 4607-4613
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2050670694
- Cited by
- 301
- References
- 44
- FWCI
- 5.90
- Type
- journal article
- Language
- en
- Open access
- closed
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