The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
Abstract
This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics simulations in condensed matter systems. By applying the classical path approximation to the fewest switches surface hopping approach, we have developed an efficient computational tool that can be applied to study photoinduced dynamics at the ab initio level in systems composed of hundreds of atoms and involving thousands of electronic states. The technique is used to study in detail the ultrafast relaxation of hot electrons in crystalline pentacene. The simulated relaxation occurs on a 500 fs time scale, in excellent agreement with experiment, and is driven by molecular lattice vibrations in the 200-250 cm(-1) frequency range. The PYXAID program is organized as a Python extension module and can be easily combined with other Python-driven modules, enhancing user-friendliness and flexibility of the software. The source code and additional information are available on the Web at the address http://gdriv.es/pyxaid . The program is released under the GNU General Public License.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
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
Ben-Nun, M., & Martı́nez, T. J. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476142 · Cited by 399
Huo, P., & Coker, D. F. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3498901 · Cited by 134
Cited by
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
Crespo-Otero, R., & Barbatti, M. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00577 · Cited by 733
Akimov, A. V., & Prezhdo, O. V. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct400934c · Cited by 608
Self-citationZheng, Q., Chu, W., Zhao, C., Zhang, L., Guo, H., Wang, Y., Jiang, X., & Zhao, J. (2019) · WIREs Computational Molecular Science · doi:10.1002/wcms.1411 · Cited by 452
Metadata
- Authors
- Akimov, A. V., & Prezhdo, O. V.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-10-31
- Volume
- 9
- Issue
- 11
- Pages
- 4959-4972
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2079753334
- Cited by
- 818
- References
- 4
- FWCI
- 12.34
- Type
- journal article
- Language
- en
- Open access
- closed
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