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Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
(Royal Society of Chemistry, 2018-09)
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. ...
Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach
(Royal Society of Chemistry, 2016-04)
Photoinduced dynamics of electronic and vibrational unidirectional energy transfer between meta-linked building blocks in a phenylene ethynylene dendrimer is simulated using a multiconfigurational Ehrenfest in time-dependent ...
Non-adiabatic effects in F + CHD3 reactive scattering
(American Institute of Physics, 2017-06)
The effect of non-adiabatic transitions on the F(2P) + CHD3(ν1) → DF + CHD2 and F(2P) + CHD3(ν1) → HF + CD3 reactions is investigated. The dynamics of the nuclei was simulated using trajectory surface hopping and a ...
Photoexcited Nonadiabatic Dynamics of Solvated Push–Pull π-Conjugated Oligomers with the NEXMD Software
(American Chemical Society, 2018-06)
Solvation can be modeled implicitly by embedding the solute in a dielectric cavity. This approach models the induced surface charge density at the solute-solvent boundary, giving rise to extra Coulombic interactions. Herein, ...
Numerical analysis of refrigerant flow along non-adiabatic capillary tubes using a two-fluid model
(Pergamon-Elsevier B.V. Ltd, 2014)
Numerical analysis of refrigerant flow along non-adiabatic capillary tubes using a two-fluid model
(Pergamon-Elsevier B.V. Ltd, 2009-02-01)
This work presents a numerical model to simulate steady state refrigerant now along capillary tube-suction line heat exchangers. commonly used in small refrigeration systems. The flow along the straight and horizontal ...
Numerical analysis of refrigerant flow along non-adiabatic capillary tubes using a two-fluid model
(Pergamon-Elsevier B.V. Ltd, 2009-02-01)
This work presents a numerical model to simulate steady state refrigerant now along capillary tube-suction line heat exchangers. commonly used in small refrigeration systems. The flow along the straight and horizontal ...
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials
(American Chemical Society, 2020-02)
Optically active molecular materials, such as organic conjugated polymers and biological systems, are characterized by strong coupling between electronic and vibrational degrees of freedom. Typically, simulations must go ...
Nonadiabatic excited-state molecular dynamics: treatment of electronic Decoherence
(American Institute of Physics, 2013-06)
Within the fewest switches surface hopping (FSSH) formulation, a swarm of independent trajectories is propagated and the equations of motion for the quantum coefficients are evolved coherently along each independent nuclear ...
Nonadiabatic Excited-State Molecular dynamics methodologies: Comparison and convergence
(American Chemical Society, 2021-03)
Direct atomistic simulation of nonadiabatic molecular dynamics is a challenging goal that allows important insights into fundamental physical phenomena. A variety of frameworks, ranging from fully quantum treatment of ...