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A comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals
ArticleAbstract: The problems of ergodicity and internal consistency in the centroid and ring-polymer molecular dynamPalabras claves:Autores:Alejandro Pérez Paz, Müser M.H., Tuckerman M.E.Fuentes:googlescopusA simple approximate solution for the H3+ ion
ArticleAbstract: Here I derive analytical expressions for the total energy of the (Formula presented.) cation in itsPalabras claves:electronic structure, quantum Monte Carlo, trihydrogen cation, variational methodAutores:Alejandro Pérez PazFuentes:googlescopusA simple quantum model for solving two-electron diatomics approximately
ArticleAbstract: Analytical expressions are obtained for the total energy of two-electron heteronuclear diatomics usiPalabras claves:ground-state properties, GTO basis set, helium dimer dication, helium hydride, heteronuclear diatomics, Metropolis Monte CarloAutores:Alejandro Pérez PazFuentes:googlescopusDensity functional theory study of water activation and CO<inf>ads</inf> + OH<inf>ads</inf> reaction on pure platinum and bimetallic platinum/ruthenium nanoclusters
ArticleAbstract: A density functional theory study of the elementary steps that lead to the removal of COads(Pt) overPalabras claves:Autores:Alejandro Pérez Paz, Cabrera C., Ishikawa Y., Vilkas M.Fuentes:googlescopusPath integral computation of quantum free energy differences due to alchemical transformations involving mass and potential
ArticleAbstract: Thermodynamic integration, perturbation theory, and λ-dynamics methods were applied to path integralPalabras claves:Autores:Alejandro Pérez Paz, Von Lilienfeld O.Fuentes:googlescopusImproving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes
ArticleAbstract: Higher order factorization schemes are developed for path integral molecular dynamics in order to imPalabras claves:Autores:Alejandro Pérez Paz, Tuckerman M.E.Fuentes:googlescopus