期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 9, 期 11, 页码 4959-4972出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct400641n
关键词
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资金
- Computational Materials and Chemical Sciences Network (CMCSN) project at Brookhaven National Laboratory [DE-AC02-98CH10886]
- U.S. Department of Energy [DE-SC0006527]
- Division of Chemical Sciences, Geosciences & Biosciences, Office of Basic Energy Sciences
- U.S. Department of Energy (DOE) [DE-SC0006527] Funding Source: U.S. Department of Energy (DOE)
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 air 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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