11 citations · 16 across the 4 of their papers we have counts for
5 papers
Ab initio metadynamics determination of temperature-dependent free-energy landscape in ultrasmall silver clusters
Daniel Sucerquia, Cristian Parra, Pilar Cossio +1
Ab initio metadynamics enables extracting free-energy landscapes having the accuracy of first principles electronic structure methods. We introduce an interface between the PLUMED…
Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters
Esko Makkonen, Tuomas P. Rossi, Ask Hjorth Larsen +4
Electronic circular dichroism (ECD) is a powerful spectroscopical method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-…
Self-consistent assessment of Englert-Schwinger model on atomic properties
Jouko Lehtomäki, Olga Lopez-Acevedo
Our manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it agains…
Conductance through atomic point contacts between fcc(100) electrodes of gold
O. Lopez-Acevedo, D. Koudela, H. Häkkinen
Electrical conductance through various nanocontacts between gold electrodes is studied by using the density functional theory, scalar-relativistic pseudopotentials, generalized gra…
Exploring scalar quantum walks on Cayley graphs
Olga Lopez Acevedo, Jérémie Roland, Nicolas J. Cerf
A quantum walk, \emph{i.e.}, the quantum evolution of a particle on a graph, is termed \emph{scalar} if the internal space of the moving particle (often called the coin) has a dime…