275 citations · 503 across the 14 of their papers we have counts for
14 papers
Explainable Admission-Level Predictive Modeling for Prolonged Hospital Stay in Elderly Populations: Challenges in Low- and Middle-Income Countries
Daniel Sierra-Botero, Ana Molina-Taborda, Leonardo Espinosa-Leal +3
Prolonged length of stay (pLoS) is a significant factor associated with the risk of adverse in-hospital events. We develop and explain a predictive model for pLos using admission-l…
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…
Selecting Interpretability Techniques for Healthcare Machine Learning models
Daniel Sierra-Botero, Ana Molina-Taborda, Mario S. Valdés-Tresanco +4
In healthcare there is a pursuit for employing interpretable algorithms to assist healthcare professionals in several decision scenarios. Following the Predictive, Descriptive and…
Active learning of Boltzmann samplers and potential energies with quantum mechanical accuracy
Ana Molina-Taborda, Pilar Cossio, Olga Lopez-Acevedo +1
Extracting consistent statistics between relevant free-energy minima of a molecular system is essential for physics, chemistry and biology. Molecular dynamics (MD) simulations can…
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
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…
Orbital-Free Density Functional Theory Implementation with the Projector Augmented-Wave Method
J. Lehtomäki, I. Makkonen, M. A. Caro +2
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scali…
On the interaction between gold and silver metal atoms and DNA/RNA nucleobases -- a comprehensive computational study of ground state properties
Leonardo Andres Espinosa Leal, Olga Lopez-Acevedo
The interaction between metal atoms and nucleobases has been a topic of high interest due to the wide scientific and technological implications. Combining density functional theory…
A multi-scale code for flexible hybrid simulations
L. Leukkunen, T. Verho, O. Lopez-Acevedo
Multi-scale computer simulations combine the computationally efficient classical algorithms with more expensive but also more accurate ab-initio quantum mechanical algorithms. This…
Electronic structure of Gold, Aluminum and Gallium Superatom Complexes
O. Lopez-Acevedo, P. A. Clayborne, H. Häkkinen
Using ab-initio computational techniques on crystal determined clusters, we report on the similarities and differences of Al(C(CH, Ga(N(Si(CH$_3)_{3}…
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…