検索結果 - Alfè, Dario

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

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

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

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Pentagonal PdTe2 Monolayer for Sustainable Solar-driven Hydrogen Production 著者: 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 著者: 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 著者: 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 著者: 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 著者: 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 著者: 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 著者: 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 著者: 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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