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Chemistry Computational Surface Chemistry – Maurer Group

Publications

No. of Publications: 46

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Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation

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Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation

Reinhard J. Maurer, Mikhail Askerka, Victor S. Batista, John C. Tully, Phys. Rev. B. 94, 115432 (2016)

We present our efficient and robust ab-initio implementation of tensorial electronic friction and apply it to calculate vibrational lifetimes.

Wed 18 Oct 2017, 19:25 | Tags: nonadiabatic coupling, vibrational energy dissipation, Density Functional Theory, electronic friction, energy dissipation, metal surface, Time dependent perturbation theory

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