High-Fidelity First Principles Nonadiabaticity: Diabatization, Analytic Representation of Global Diabatic Potential Energy Matrices, and Quantum Dynamics
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Nonadiabatic dynamics, which goes beyond the Born-Oppenheimer approximation, has increasingly been shown to play an important role in chemical processes, particularly those involving electronically excited states. Understanding multistate dynamics requires...
1987 ◽
Vol 38
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pp. 205-215
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2021 ◽
1993 ◽
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pp. 9512-9520
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2020 ◽
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pp. 2667-2676
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pp. 4119
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1997 ◽
Vol 101
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pp. 5712-5718
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