Add to ORKGABSTRACT: Closed expressions for nonadiabatic couplings are derived using the collective electronic oscillators (CEO) algorithm based on the time-dependent Hartree–Fock equations. Analytic derivatives allow the calculation of transition density matrices and potential surfaces at arbitrary nuclear geometries using a molecular dynamics trajectory that only requires a CEO calculation at a singl
Abstract: Molecular simulations have become a powerful tool in investigating the micro-scopic behavi...
A detailed understanding of the interface between nuclear dynamics and electronic structure is cruci...
An accurate description of nonbonded interactions is important in investigating dynamics of molecula...
Closed expressions for nonadiabatic couplings are derived using the collective electronic oscillator...
Analytic expressions for the first-order nonadiabatic coupling matrix elements between electronicall...
By utilizing the time-independent semiclassical phase integral, we obtained modified coupled time-de...
Chemical reaction dynamics is always a central theme in chemistry research. In many important chemic...
A density matrix evolution (DME) method (H.J.C. Berendsen and J. Mavri, J. Phys. Chem., 97 (1993) 13...
Chemical reaction dynamics is always a central theme in chemistry research. In many important chemic...
An approach combining subsystem density embedding with the variational delta self-consistent field i...
The simulation of electronically nonadiabatic dynamics and spectroscopy remains as a central challen...
Many biological processes are characterized by an essentially quantum dynamical event, such as elect...
The recently proposed rigorous yet abstract theory of first order nonadiabatic coupling matrix eleme...
Spikes in the time-derivative coupling (TDC) near surface crossings make the accurate integration of...
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanos...
Abstract: Molecular simulations have become a powerful tool in investigating the micro-scopic behavi...
A detailed understanding of the interface between nuclear dynamics and electronic structure is cruci...
An accurate description of nonbonded interactions is important in investigating dynamics of molecula...
Closed expressions for nonadiabatic couplings are derived using the collective electronic oscillator...
Analytic expressions for the first-order nonadiabatic coupling matrix elements between electronicall...
By utilizing the time-independent semiclassical phase integral, we obtained modified coupled time-de...
Chemical reaction dynamics is always a central theme in chemistry research. In many important chemic...
A density matrix evolution (DME) method (H.J.C. Berendsen and J. Mavri, J. Phys. Chem., 97 (1993) 13...
Chemical reaction dynamics is always a central theme in chemistry research. In many important chemic...
An approach combining subsystem density embedding with the variational delta self-consistent field i...
The simulation of electronically nonadiabatic dynamics and spectroscopy remains as a central challen...
Many biological processes are characterized by an essentially quantum dynamical event, such as elect...
The recently proposed rigorous yet abstract theory of first order nonadiabatic coupling matrix eleme...
Spikes in the time-derivative coupling (TDC) near surface crossings make the accurate integration of...
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanos...
Abstract: Molecular simulations have become a powerful tool in investigating the micro-scopic behavi...
A detailed understanding of the interface between nuclear dynamics and electronic structure is cruci...
An accurate description of nonbonded interactions is important in investigating dynamics of molecula...