Zobrazeno 1 - 10
of 53
pro vyhledávání: '"Gillan, Michael J."'
Autor:
Tsatsoulis, Theodoros, Hummel, Felix, Usvyat, Denis, Schütz, Martin, Booth, George H., Binnie, Simon S., Gillan, Michael J., Alfè, Dario, Michaelides, Angelos, Grüneis, Andreas
We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of quantum che
Externí odkaz:
http://arxiv.org/abs/1702.06368
Publikováno v:
Phys. Rev. B 93, 241118(R) (2016)
Diffusion Monte Carlo (DMC) simulations for fermions are becoming the standard to provide high quality reference data in systems that are too large to be investigated via quantum chemical approaches. DMC with the fixed-node approximation relies on mo
Externí odkaz:
http://arxiv.org/abs/1605.08706
Comment in response to Phys. Rev. Lett. 112, 046401 (2014)
Comment: Comment submitted to PRL (slightly updated in response to author's rebuttal and PRL length requirements)
Comment: Comment submitted to PRL (slightly updated in response to author's rebuttal and PRL length requirements)
Externí odkaz:
http://arxiv.org/abs/1402.6828
We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using accurate, correlat
Externí odkaz:
http://arxiv.org/abs/1302.5680
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic approximation th
Externí odkaz:
http://arxiv.org/abs/1105.0644
We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated material with re
Externí odkaz:
http://arxiv.org/abs/1001.4923
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core conditions. A
Externí odkaz:
http://arxiv.org/abs/physics/9809036
Autor:
Alfe`, Dario, Gillan, Michael J.
We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations. Results presented for liquid aluminum are shown to have a statistical err
Externí odkaz:
http://arxiv.org/abs/cond-mat/9805082
Autor:
Alfe`, Dario, Gillan, Michael J.
First principles electronic structure calculations, based upon density functional theory within the generalized gradient approximation and ultra-soft Vanderbilt pseudopotentials, have been used to simulate a liquid alloy of iron and sulfur at Earth's
Externí odkaz:
http://arxiv.org/abs/cond-mat/9804035
Publikováno v:
Journal of Chemical Physics; 2016, Vol. 144 Issue 13, p130901-1-130901-33, 34p, 1 Color Photograph, 1 Diagram, 10 Charts, 7 Graphs
