The DOI matches its Crossref record; 89 of the 89 references it cites were found in a registry or an index.
Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction
Open accessAbstract
In our previous work [J. Chem. Theory Comput. 2013, 9, 4959], we introduced the PYXAID program, developed for the purpose of performing nonadiabatic molecular dynamics simulations in large-scale condensed matter systems. The methodological aspects and the basic capabilities of the program have been extensively discussed. In the present work, we perform a thorough investigation of advanced capabilities of the program, namely, the advanced integration techniques for the time-dependent Schrodinger equation (TD-SE), the decoherence corrections via decoherence-induced surface hopping, the use of multiexciton basis configurations, and the direct simulation of photoexcitation via explicit light-matter interaction. We demonstrate the importance of the mentioned features by studying the electronic dynamics in a variety of systems. In particular, we demonstrate that the advanced integration techniques for solving TD-SE may lead to a significant speedup of the calculations and provide more stable solutions. We show that decoherence is necessary for accurate description of slow relaxation processes such as electron-hole recombination in solid C60. By using multiexciton configurations and direct, nonperturbative treatment of field-matter interactions, we found nontrivial optimality conditions for the multiple exciton generation in a small silicon cluster.
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Self-citationUltrafast Carrier Thermalization and Cooling Dynamics in Few-Layer MoS2
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Self-citationQuantum Coherence Facilitates Efficient Charge Separation at a MoS2/MoSe2 van der Waals Junction
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Metadata
- Authors
- Akimov, A. V., & Prezhdo, O. V.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-01-21
- Volume
- 10
- Issue
- 2
- Pages
- 789-804
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2318724650
- Cited by
- 608
- References
- 89
- FWCI
- 11.98
- Type
- journal article
- Language
- en
- Open access
- hybrid
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