Aqueous microsolvation of CdCl2: Density functional theory and Born-Oppenheimer molecular dynamics studies
نویسندگان
چکیده
منابع مشابه
Non-Born-Oppenheimer molecular dynamics.
Electronically nonadiabatic or non-Born-Oppenheimer (non-BO) chemical processes (photodissociation, charge-transfer, etc.) involve a nonradiative change in the electronic state of the system. Molecular dynamics simulations typically treat nuclei as moving classically on a single adiabatic potential energy surface, and these techniques are not immediately generalizable to non-BO systems due to t...
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We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a time-reversible adiabatic propagation of the electronic degrees of freedom is possible despite the nonlinearity and incompleteness of the self-consistent fie...
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The accuracy of non-Born-Oppenheimer (electronically nonadiabatic) semiclassical trajectory methods for simulations of "deep quantum" systems is reevaluated in light of recent quantum mechanical calculations of the photodissociation of the Na...FH van der Waals complex. In contrast to the conclusion arrived at in an earlier study, semiclassical trajectory methods are shown to be qualitatively a...
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We introduce a new approach to calculate directly the electric current in Born–Oppenheimer molecular dynamics. In this approach the electric current is computed from the adiabatic variations of the Kohn– Sham eigenstates between consecutive time steps. This conceptually straightforward method is fairly efficient and can be easily implemented into existing electronic structure programs. We test ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4894286