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学術論文

Correlated Electron-Nuclear Dynamics with Conditional Wave Functions

MPS-Authors
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Albareda Piquer,  Guillem
Theory, Fritz Haber Institute, Max Planck Society;

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Appel,  Heiko
Theory, Fritz Haber Institute, Max Planck Society;

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Rubio,  Angel
Theory, Fritz Haber Institute, Max Planck Society;
Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de F;

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フルテキスト (公開)

PhysRevLett.113.083003.pdf
(出版社版), 381KB

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引用

Albareda Piquer, G., Appel, H., Franco, I., Abedi, A., & Rubio, A. (2014). Correlated Electron-Nuclear Dynamics with Conditional Wave Functions. Physical Review Letters, 113(8):. doi:10.1103/PhysRevLett.113.083003.


引用: https://hdl.handle.net/11858/00-001M-0000-0023-F5D6-6
要旨
The molecular Schrödinger equation is rewritten in terms of nonunitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear) trajectories. This scheme is exact and does not rely on the tracing out of degrees of freedom. Hence, the use of trajectory-based statistical techniques can be exploited to circumvent the calculation of the computationally demanding Born-Oppenheimer potential-energy surfaces and nonadiabatic coupling elements. The concept of the potential-energy surface is restored by establishing a formal connection with the exact factorization of the full wave function. This connection is used to gain insight from a simplified form of the exact propagation scheme.