Rezultaty - Alfè, Dario

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

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Unravelling H$_2$ chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo od 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 od 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 od 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? od 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 od Della Pia, Flaviano, Zen, Andrea, Alfè, Dario, Michaelides, Angelos

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Mechanisms of adsorbing hydrogen gas on metal decorated graphene od 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? od 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 od 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 od Nakano, Kousuke, Shi, Benjamin X., Alfè, Dario, Zen, Andrea

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Pentagonal PdTe2 Monolayer for Sustainable Solar-driven Hydrogen Production od 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 od 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 od 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 od 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 od 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 od 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 od 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 od 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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