Zobrazeno 1 - 10
of 148
pro vyhledávání: '"Acevedo, Olga"'
Autor:
Tribello, Gareth A., Bonomi, Massimiliano, Bussi, Giovanni, Camilloni, Carlo, Armstrong, Blake I., Arsiccio, Andrea, Aureli, Simone, Ballabio, Federico, Bernetti, Mattia, Bonati, Luigi, Brookes, Samuel G. H., Brotzakis, Z. Faidon, Capelli, Riccardo, Ceriotti, Michele, Chan, Kam-Tung, Cossio, Pilar, Dasetty, Siva, Donadio, Davide, Ensing, Bernd, Ferguson, Andrew L., Fraux, Guillaume, Gale, Julian D., Gervasio, Francesco Luigi, Giorgino, Toni, Herringer, Nicholas S. M., Hocky, Glen M., Hoff, Samuel E., Invernizzi, Michele, Languin-Cattöen, Olivier, Leone, Vanessa, Limongelli, Vittorio, Lopez-Acevedo, Olga, Marinelli, Fabrizio, Martinez, Pedro Febrer, Masetti, Matteo, Mehdi, Shams, Michaelides, Angelos, Murtada, Mhd Hussein, Parrinello, Michele, Piaggi, Pablo M., Pietropaolo, Adriana, Pietrucci, Fabio, Pipolo, Silvio, Pritchard, Claire, Raiteri, Paolo, Raniolo, Stefano, Rapetti, Daniele, Rizzi, Valerio, Rydzewski, Jakub, Salvalaglio, Matteo, Schran, Christoph, Seal, Aniruddha, Zadeh, Armin Shayesteh, Silva, Tomás F. D., Spiwok, Vojtěch, Stirnemann, Guillaume, Sucerquia, Daniel, Tiwary, Pratyush, Valsson, Omar, Vendruscolo, Michele, Voth, Gregory A., White, Andrew D., Wu, Jiangbo
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 progress. However, effectively training new software users presents sev
Externí odkaz:
http://arxiv.org/abs/2412.03595
Autor:
Sierra-Botero, Daniel, Molina-Taborda, Ana, Valdés-Tresanco, Mario S., Hernández-Arango, Alejandro, Espinosa-Leal, Leonardo, Karpenko, Alexander, Lopez-Acevedo, Olga
In healthcare there is a pursuit for employing interpretable algorithms to assist healthcare professionals in several decision scenarios. Following the Predictive, Descriptive and Relevant (PDR) framework, the definition of interpretable machine lear
Externí odkaz:
http://arxiv.org/abs/2406.10213
Extracting consistent statistics between relevant free-energy minima of a molecular system is essential for physics, chemistry and biology. Molecular dynamics (MD) simulations can aid in this task but are computationally expensive, especially for sys
Externí odkaz:
http://arxiv.org/abs/2401.16487
Autor:
Mortensen, Jens Jørgen, Larsen, Ask Hjorth, Kuisma, Mikael, Ivanov, Aleksei V., Taghizadeh, Alireza, Peterson, Andrew, Haldar, Anubhab, Dohn, Asmus Ougaard, Schäfer, Christian, Jónsson, Elvar Örn, Hermes, Eric D., Nilsson, Fredrik Andreas, Kastlunger, Georg, Levi, Gianluca, Jónsson, Hannes, Häkkinen, Hannu, Fojt, Jakub, Kangsabanik, Jiban, Sødequist, Joachim, Lehtomäki, Jouko, Heske, Julian, Enkovaara, Jussi, Winther, Kirsten Trøstrup, Dulak, Marcin, Melander, Marko M., Ovesen, Martin, Louhivuori, Martti, Walter, Michael, Gjerding, Morten, Lopez-Acevedo, Olga, Erhart, Paul, Warmbier, Robert, Würdemann, Rolf, Kaappa, Sami, Latini, Simone, Boland, Tara Maria, Bligaard, Thomas, Skovhus, Thorbjørn, Susi, Toma, Maxson, Tristan, Rossi, Tuomas, Chen, Xi, Schmerwitz, Yorick Leonard A., Schiøtz, Jakob, Olsen, Thomas, Jacobsen, Karsten Wedel, Thygesen, Kristian Sommer
Publikováno v:
Journal of Chemical Physics 160, 092503 (2024)
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 functional theory (DFT) equations using three different wave-function
Externí odkaz:
http://arxiv.org/abs/2310.14776
Publikováno v:
J. Chem. Phys. 156, 154301 (2022)
Ab initio metadynamics enables extracting free-energy landscapes having the accuracy of first principles electronic structure methods. We introduce an interface between the PLUMED code that computes free-energy landscapes and enhanced-sampling algori
Externí odkaz:
http://arxiv.org/abs/2201.08761
Autor:
Makkonen, Esko, Rossi, Tuomas P., Larsen, Ask Hjorth, Lopez-Acevedo, Olga, Rinke, Patrick, Kuisma, Mikael, Chen, Xi
Electronic circular dichroism (ECD) is a powerful spectroscopical method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT) framework
Externí odkaz:
http://arxiv.org/abs/2007.08560
Autor:
Lehtomäki, Jouko, Lopez-Acevedo, Olga
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 against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dir
Externí odkaz:
http://arxiv.org/abs/1711.05639
Akademický článek
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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 simulations with a literature overview, we achieved an exhaustive stu
Externí odkaz:
http://arxiv.org/abs/1403.3494
Publikováno v:
Quantum Information & Computation, 8(1&2):68-81, 2008.
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 dimension one. Here, we study the existence of scalar quantum walks on Cay
Externí odkaz:
http://arxiv.org/abs/quant-ph/0609234