The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Linear Scaling Density Functional Calculations with Gaussian Orbitals
Abstract
Recent advances in linear scaling algorithms that circumvect the computational bottlenecks of large-scale electronic structure simulations make it possible to carry out density functional calculations with Gaussian orbitals on molecules containing more than 1000 atoms and 15 000 basis functions using current workstations and personal computers. This paper discusses the recent theoretical developments that have led to these advances and demonstrates in a series of benchmark calculations the present capabilities of state-of-the-art computational quantum chemistry programs for the prediction of molecular structure and properties.
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Citations
Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Cited by
Hybrid functionals based on a screened Coulomb potential
Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1564060 · Cited by 19,629
Self-citationA Chemist's Guide to Density Functional Theory
Koch, W., & Holthausen, M. C. (2001) · Wiley eBooks · doi:10.1002/3527600043 · Cited by 4,880
Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations
Rienstra-Kiracofe, J. C., Tschumper, G. S., Schaefer, H. F., Nandi, S., & Ellison, G. B. (2002) · Chemical Reviews · doi:10.1021/cr990044u · Cited by 1,258
Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method
Fedorov, D. G., & Kitaura, K. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp0716740 · Cited by 567
On the application of the IMOMO (integrated molecular orbital + molecular orbital) method
Vreven, T., & Morokuma, K. (2000) · Journal of Computational Chemistry · doi:10.1002/1096-987x(200012)21:16<1419::aid-jcc1>3.0.co;2-c · Cited by 567
Iyengar, S. S., Schlegel, H. B., Millam, J. M., A. Voth, G., Scuseria, G. E., & Frisch, M. J. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1416876 · Cited by 451
Self-citationQuantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
Ufimtsev, I. S., & Martinez, T. J. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct800526s · Cited by 451
Exploring chemistry with the fragment molecular orbital method
Fedorov, D. G., Nagata, T., & Kitaura, K. (2012) · Physical Chemistry Chemical Physics · doi:10.1039/c2cp23784a · Cited by 375
Electronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 269
Molnar, L. F., He, X., Wang, B., & Merz, K. M. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3173809 · Cited by 123
Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect
Ishimoto, T., Tachikawa, M., & Nagashima, U. (2009) · International Journal of Quantum Chemistry · doi:10.1002/qua.22069 · Cited by 110
Metadata
- Authors
- Scuseria, G. E.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 1999-06-01
- Volume
- 103
- Issue
- 25
- Pages
- 4782-4790
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2074204869
- Cited by
- 445
- References
- 3
- FWCI
- 10.55
- Type
- journal article
- Language
- en
- Open access
- closed
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