Výsledky vyhledávání - Alfè, Dario

A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation Autor Annarelli, Alfonso, Alfè, Dario, Zen, Andrea

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Unravelling H$_2$ chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo Autor Al-Hamdani, Yasmine S., Zen, Andrea, Alfé, Dario

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Towards viable H$_2$ storage in Ca decorated low-dimensional materials with insights from reference quantum Monte Carlo Autor Al-Hamdani, Yasmine S., Alfè, Dario, Zen, Andrea

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Beyond single-reference fixed-node approximation in ab initio Diffusion Monte Carlo using antisymmetrized geminal power applied to systems with hundreds of electrons Autor Nakano, Kousuke, Sorella, Sandro, Alfè, Dario, Zen, Andrea

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Interaction between water and carbon nanostructures: How good are current density functional approximations? Autor Brandenburg, Jan Gerit, Zen, Andrea, Alfè, Dario, Michaelides, Angelos

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DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory Autor Della Pia, Flaviano, Zen, Andrea, Alfè, Dario, Michaelides, Angelos

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Mechanisms of adsorbing hydrogen gas on metal decorated graphene Autor Al-Hamdani, Yasmine S., Zen, Andrea, Michaelides, Angelos, Alfè, Dario

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How accurate are simulations and experiments for the lattice energies of molecular crystals? Autor Della Pia, Flaviano, Zen, Andrea, Alfè, Dario, Michaelides, Angelos

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Basis set incompleteness errors in fixed-node diffusion Monte Carlo calculations on non-covalent interactions Autor Nakano, Kousuke, Shi, Benjamin X., Alfè, Dario, Zen, Andrea

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Assessing the impact of nodal surface optimization in fixed-node diffusion Monte Carlo on non-covalent interactions Autor Nakano, Kousuke, Shi, Benjamin X., Alfè, Dario, Zen, Andrea

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Pentagonal PdTe2 Monolayer for Sustainable Solar-driven Hydrogen Production Autor Kumar, Narender, Bhandari, Shambhu, Alfè, Dario, Tit, Nacir, Pandey, Ravindra

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Influence of oxygen on electronic correlation and transport in iron in the outer Earth's core Autor Blesio, German G., Pourovskii, Leonid V., Aichhorn, Markus, Pozzo, Monica, Alfè, Dario, Mravlje, Jernej

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On the increase of the melting temperature of water confined in one-dimensional nano-cavities Autor Della Pia, Flaviano, Zen, Andrea, Kapil, Venkat, Thiemann, Fabian L., Alfè, Dario, Michaelides, Angelos

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Accurate and efficient machine learning interatomic potentials for finite temperature modeling of molecular crystals Autor Della Pia, Flaviano, Shi, Benjamin X., Kapil, Venkat, Zen, Andrea, Alfè, Dario, Michaelides, Angelos

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Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset Autor Shi, Benjamin X., Della Pia, Flaviano, Al-Hamdani, Yasmine S., Michaelides, Angelos, Alfè, Dario, Zen, Andrea

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Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene Autor Popoola, Inioluwa Christianah, Shi, Benjamin Xu, Berger, Fabian, Zen, Andrea, Alfè, Dario, Michaelides, Angelos, Al-Hamdani, Yasmine S., .

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Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy Autor Al-Hamdani, Yasmine S., Rossi, Mariana, Alfè, Dario, Tsatsoulis, Theodoros, Ramberger, Benjamin, Brandenburg, J. Gerit, Zen, Andrea, Kresse, Georg, Grüneis, Andreas, Tkatchenko, Alexandre, Michaelides, Angelos

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Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer Autor Della Pia, Flaviano, Shi, Benjamin X., Al-Hamdani, Yasmine S., Alfè, Dario, Anderson, Tyler A., Barborini, Matteo, Benali, Anouar, Casula, Michele, Drummond, Neil D., Dubecký, Matúš, Filippi, Claudia, Kent, Paul R. C., Krogel, Jaron T., Ríos, Pablo López, Lüchow, Arne, Luo, Ye, Michaelides, Angelos, Mitas, Lubos, Nakano, Kosuke, Needs, Richard J., Per, Manolo C., Scemama, Anthony, Schultze, Jil, Shinde, Ravindra, Slootman, Emiel, Sorella, Sandro, Tkatchenko, Alexandre, Towler, Mike, Umrigar, Cyrus J., Wagner, Lucas K., Wheeler, William A., Zhou, Haihan, Zen, Andrea

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