The DOI matches its Crossref record; 149 of the 149 references it cites were found in a registry or an index.
<tt>QMCPACK</tt>: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
Open accessAbstract
QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program's capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.
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Giannozzi, P., Baseggio, O., Bonfà, P., Brunato, D., Car, R., Carnimeo, I., Cavazzoni, C., de Gironcoli, S., Delugas, P., Ferrari Ruffino, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0005082 · Cited by 2,032
Recent developments in the P y SCF program package
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Self-citationCounterfactual Explanations for Multivariate Time Series
Ates, E., Aksar, B., Leung, V. J., & Coskun, A. K. (2021) · 2021 International Conference on Applied Artificial Intelligence (ICAPAI) · doi:10.1109/icapai49758.2021.9462056 · Cited by 88
Metadata
- Authors
- Kim, J., Baczewski, A. D., Beaudet, T. D., Benali, A., Bennett, M. C., Berrill, M. A., Blunt, N. S., Borda, E. J. L., Casula, M., Ceperley, D. M., Chiesa, S., Clark, B. K., Clay, R. C., Delaney, K. T., Dewing, M., Esler, K. P., Hao, H., Heinonen, O., Kent, P. R. C., Krogel, J. T., Kylänpää, I., Li, Y. W., Lopez, M. G., Luo, Y., Malone, F. D., Martin, R. M., Mathuriya, A., McMinis, J., Melton, C. A., Mitas, L., Morales, M. A., Neuscamman, E., Parker, W. D., Pineda Flores, S. D., Romero, N. A., Rubenstein, B. M., Shea, J. A. R., Shin, H., Shulenburger, L., Tillack, A. F., Townsend, J. P., Tubman, N. M., Van Der Goetz, B., Vincent, J. E., Yang, D. C., Yang, Y., Zhang, S., & Zhao, L.
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 2018-04-19
- Volume
- 30
- Issue
- 19
- Pages
- 195901
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2788316508
- Cited by
- 286
- References
- 149
- FWCI
- 14.02
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Kim, J., Baczewski, A. D., Beaudet, T. D., Benali, A., Bennett, M. C., Berrill, M. A., Blunt, N. S., Borda, E. J. L., Casula, M., Ceperley, D. M., Chiesa, S., Clark, B. K., Clay, R. C., Delaney, K. T., Dewing, M., Esler, K. P., Hao, H., Heinonen, O., Kent, P. R. C., . . . Zhao, L. (2018). <tt>QMCPACK</tt>: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids. Journal of Physics: Condensed Matter. https://doi.org/10.1088/1361-648x/aab9c3
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