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Open-system electronic dynamics and thermalized electronic structure
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10.1063/1.3526027
/content/aip/journal/jcp/134/2/10.1063/1.3526027
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/2/10.1063/1.3526027
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Open-system electronic dynamics of H at the HF/STO-3G level of theory. Orbital populations for the σ (dotted) and (solid) orbitals at T = 1 K (black), K (red), and K (blue). The electric field is turned on under the shaded portion and is turned off after 20.5 a.u.

Image of FIG. 2.
FIG. 2.

Open-system electronic dynamics of H at the HF/STO-3G level of theory. Total system energy at T = 1 K (black) and K (red), and K (blue). The electric field is turned on under the shaded portion and is turned off after 20.5 a.u.

Image of FIG. 3.
FIG. 3.

Open-system electronic dynamics of H at the HF/STO-3G level of theory. Orbital energies at T = 1 K (black), K (red), and K (blue). The electric field is turned on under the shaded portion and is turned off after 20.5 a.u.

Image of FIG. 4.
FIG. 4.

Open-system electronic dynamics of H at the HF/STO-3G level of theory. Electronic friction kinetic energy of the electronic density matrix elements at K after the external field is removed. P's are density matrix elements in the orthonormal basis.

Image of FIG. 5.
FIG. 5.

Open-system electronic dynamics of 1,3-butadiene at the HF/STO-3G level of theory. Ground state H population after equilibration for various bath temperatures, compared to Maxwell–Boltzmann distribution.

Image of FIG. 6.
FIG. 6.

Open-system electronic dynamics of H at the HF/STO-3G level of theory. Population of the π HOMO (black solid), HOMO-1 (red solid), σ HOMO-2 (blue solid), and the LUMO (black dotted), LUMO+1 (red dotted), and LUMO+2 (blue dotted) molecular orbitals at K. The electric field is turned on under the shaded portion and is turned off after 20.5 a.u.

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/content/aip/journal/jcp/134/2/10.1063/1.3526027
2011-01-14
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Open-system electronic dynamics and thermalized electronic structure
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/2/10.1063/1.3526027
10.1063/1.3526027
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