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Efficient and Flexible Computation of Many-Electron Wave Function Overlaps
Open accessAbstract
A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring intermediates and thus provides high computational efficiency. Because of the general formalism employed, overlaps can be computed for varying wave function types, molecular orbitals, basis sets, and molecular geometries. This paves the way for efficiently computing nonadiabatic interaction terms for dynamics simulations. In addition, other application areas can be envisaged, such as the comparison of wave functions constructed at different levels of theory. Aside from explaining the algorithm and evaluating the performance, a detailed analysis of the numerical stability of wave function overlaps is carried out, and strategies for overcoming potential severe pitfalls due to displaced atoms and truncated wave functions are presented.
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te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
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Metadata
- Authors
- Plasser, F., Ruckenbauer, M., Mai, S., Oppel, M., Marquetand, P., & González, L.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-02-25
- Volume
- 12
- Issue
- 3
- Pages
- 1207-1219
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2278084554
- Cited by
- 211
- References
- 1
- FWCI
- 7.94
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Plasser, F., Ruckenbauer, M., Mai, S., Oppel, M., Marquetand, P., & González, L. (2016). Efficient and Flexible Computation of Many-Electron Wave Function Overlaps. Journal of Chemical Theory and Computation. https://doi.org/10.1021/acs.jctc.5b01148
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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