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Showing 2013 · physics.chem-phShow all
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physics.chem-ph2013★ 38 cited
Optimal finite-range atomic basis sets for liquid water and ice
Fabiano Corsetti, M. -V. Fernández-Serra, José M. Soler +1
Finite-range numerical atomic orbitals are the basis functions of choice for several first principles methods, due to their flexibility and scalability. Generating and testing such…
physics.chem-ph2013★ 59 cited
Room temperature compressibility and diffusivity of liquid water from first principles
Fabiano Corsetti, Emilio Artacho, José M. Soler +2
The isothermal compressibility of water is essential to understand its anomalous properties. We compute it by ab initio molecular dynamics simulations of 200 molecules at five dens…