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Quantum Monte Carlo facing the Hartree-Fock symmetry dilemma: The case of hydrogen rings
Quantum Monte Carlo Hartree-Fock hydrogen rings
2011/8/5
Abstract: When using Hartree-Fock (HF) trial wave functions in quantum Monte Carlo calculations, one faces, in case of HF instabilities, the HF symmetry dilemma in choosing between the symmetry-adapte...
Superconductivity in the recently proposed ground-state structures of atomic metallic hydrogen is investigated over the pressure range 500 GPa to 3:5 TPa. Near molecular dissociation, the electron{pho...
Competition between hydrogen bonding and electric field in single-file transport of water in carbon nanotubes
hydrogen bonding and electric field single-file transport carbon nanotubes
2011/9/15
Recent studies have shown the possibility of water transport across carbon nanotubes, even in the case of nanotubes with small diameter (0.822 nm). In this case, water shows subcontinuum transport fol...
q-exponential distribution in time correlation function of water hydrogen bonds
Water hydrogen bonds q-statistics Cage effect
2010/7/5
In a series of molecular dynamics simulations we analyzed structural and dynamics properties of water at different temperatures (213 K to 360 K), using the Simple Point Charge-Extended (SPC/E) water. ...