270 citations · 1.4k across the 29 of their papers we have counts for
29 papers
Nonextensive thermodynamic functions in the Schrödinger-Gibbs ensemble
J. L. Alonso, A. Castro, J. Clemente-Gallardo +4
Schrödinger suggested that thermodynamical functions cannot be based on the gratuitous allegation that quantum-mechanical levels (typically the orthogonal eigenstates of the Hamilt…
Non-adiabatic effects within a single thermally-averaged potential energy surface: Thermal expansion and reaction rates of small molecules
J. L. Alonso, A. Castro, J. Clemente-Gallardo +5
At non-zero temperature and when a system has low-lying excited electronic states, the ground-state Born--Oppenheimer approximation breaks down and the low-lying electronic states…
Ehrenfest dynamics is purity non-preserving: a necessary ingredient for decoherence
J. L. Alonso, J. Clemente-Gallardo, J. C. Cuchí +2
We discuss the evolution of purity in mixed quantum/classical approaches to electronic nonadiabatic dynamics in the context of the Ehrenfest model. As it is impossible to exactly d…
The canonical equilibrium of constrained molecular models
Pablo Echenique, Claudio N. Cavasotto, Pablo García-Risueño
In order to increase the efficiency of the computer simulation of biological molecules, it is very common to impose holonomic constraints on the fastest degrees of freedom; normall…
Statistics and Nosé formalism for Ehrenfest dynamics
J. L. Alonso, A. Castro, J. Clemente-Gallardo +3
Quantum dynamics (i.e., the Schrödinger equation) and classical dynamics (i.e., Hamilton equations) can both be formulated in equal geometric terms: a Poisson bracket defined on a…
Exact and efficient calculation of Lagrange multipliers in constrained biological polymers: Proteins and nucleic acids as example cases
Pablo García-Risueño, Pablo Echenique, José Luis Alonso
In order to accelerate molecular dynamics simulations, it is very common to impose holonomic constraints on their hardest degrees of freedom. In this way, the time step used to int…