Resultados da pesquisa - Alfè, Dario

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

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

Obter o texto integral

Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy Por 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

Obter o texto integral

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer Por 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

Obter o texto integral