MG
Michael Gillan
cond-mat.mtrl-scimtrl-thphysics.chem-phcond-matcond-mat.stat-mechphysics.geo-phcond-mat.othercond-mat.str-elphysics.comp-phchem-ph
On Valency
published · living versionsW_mm4mhvsj·v1 · currentpublished
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Preprints & journals
80 papers in the corpus · 1985–2017A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface.28571392 · Tsatsoulis, Theodoros, Hummel, Felix, Usvyat, Denis et al.2018 · 52 citationsThe Journal of chemical physics. 2017;146(20):204108
Boosting the accuracy and speed of quantum Monte Carlo: size-consistency and time-step1605.08706v2 · Andrea Zen, Sandro Sorella, Michael J. Gillan et al.2016 · 75 citationsPhys. Rev. B 93, 241118(R) (2016)
Perspective: How good is DFT for water?27059554 · Gillan, Michael J, Alfè, Dario, Michaelides, Angelos2016 · 788 citationsThe Journal of chemical physics. 2016;144(13):130901
Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations.26374005 · Gillan, M J, Alfè, D, Manby, F R2015 · 17 citationsThe Journal of chemical physics. 2015;143(10):102812
Many-body exchange-overlap interactions in rare gases and water.25494731 · Gillan, M J2015 · 28 citationsThe Journal of chemical physics. 2014;141(22):224106
Analyzing the errors of DFT approximations for compressed water systems.25005274 · Alfè, D, Bartók, A P, Csányi, G et al.2015 · 55 citationsThe Journal of chemical physics. 2014;141(1):014104
Comment on "Accurate and Scalable O(N) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers"1402.6828v3 · David Bowler, Tsuyoshi Miyazaki, Lionel A. Truflandier et al.2014 · 0 citationsarXiv
First-principles energetics of water clusters and ice: a many-body analysis.24387379 · Gillan, M J, Alfè, D, Bartók, A P et al.2014 · 43 citationsThe Journal of chemical physics. 2013;139(24):244504
Density-functional theory study of gramicidin A ion channel geometry and electronic properties.24068174 · Todorović, Milica, Bowler, David R, Gillan, Michael J et al.2014 · 11 citationsJournal of the Royal Society, Interface. 2013;10(89):20130547
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion.24070273 · Gillan, M J, Alfè, D, Bygrave, P J et al.2014 · 75 citationsThe Journal of chemical physics. 2013;139(11):114101
Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water.23781773 · Alfè, D, Bartók, A P, Csányi, G et al.2014 · 42 citationsThe Journal of chemical physics. 2013;138(22):221102
First-principles energetics of water: a many-body analysis1303.0751v1 · M. J. Gillan, D. Alfe, A. P. Bart'ok et al.2013 · 1 citationarXiv
Machine learning for predictive condensed-phase simulation1302.5680v1 · Albert P. Bartok, Michael J. Gillan, Frederick R. Manby et al.2013 · 1 citationarXiv
Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters.22755563 · Gillan, M J, Manby, F R, Towler, M D et al.2012 · 74 citationsThe Journal of chemical physics. 2012;136(24):244105
Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch.22555609 · Cox, Stephen J, Kathmann, Shawn M, Purton, John A et al.2012 · 65 citationsPhysical chemistry chemical physics : PCCP. 2012;14(22):7944-9
Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models.22535216 · Karalti, Ozan, Alfè, Dario, Gillan, Michael J et al.2012 · 35 citationsPhysical chemistry chemical physics : PCCP. 2012;14(21):7846-53
The kinetics of homogeneous melting beyond the limit of superheating.21766920 · Alfè, D, Cazorla, C, Gillan, M J2011 · 77 citationsThe Journal of chemical physics. 2011;135(2):024102
Constraints on the phase diagram of molybdenum from first-principles free-energy calculations1105.0644v1 · Claudio Cazorla, Dario Alf`e, Michael J. Gillan2011 · 65 citationsarXiv
Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects.20687629 · Alfè, D, Gillan, M J2010 · 13 citationsThe Journal of chemical physics. 2010;133(4):044103
Bulk and surface energetics of lithium hydride crystal: benchmarks from quantum Monte Carlo and quantum chemistry1007.3687v2 · S. J. Binnie, S. J. Nolan, N. D. Drummond et al.2010 · 31 citationsPhys. Rev. B 82, 165431 (2010)
Spatially local parallel tempering for thermal-equilibrium sampling.20232946 · Spinney, R E, Bowler, D R, Gillan, M J2010 · 1 citationThe Journal of chemical physics. 2010;132(10):104106
Ca-intercalated graphite as a hydrogen storage material: stability against decomposition into calcium hydride and graphite1001.4923v2 · Charles R. Wood, Neal T. Skipper, Michael J. Gillan2010 · 11 citationsarXiv
Non-self-consistent Density-Functional Theory Exchange-Correlation Forces for GGA Functionals.26609843 · Torralba, Antonio S, Bowler, David R, Miyazaki, Tsuyoshi et al.2015 · 13 citationsJournal of chemical theory and computation. 2009;5(6):1499-505
Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled d-band.19425798 · Cazorla, C, Alfè, D, Gillan, M J2009 · 17 citationsThe Journal of chemical physics. 2009;130(17):174707
High-precision calculation of Hartree-Fock energy of crystals.18536055 · Gillan, M J, Alfè, D, de Gironcoli, S et al.2008 · 28 citationsJournal of computational chemistry. 2008;29(13):2098-106
Comment on "Molybdenum at high pressure and temperature: melting from another solid phase".18764370 · Cazorla, C, Alfè, D, Gillan, M J2008 · 36 citationsPhysical review letters. 2008;101(4):049601; author reply 049602
Atomic structure of misfit dislocations at InAs/GaAs(110).21694318 · Choudhury, R, Bowler, D R, Gillan, M J2012 · 14 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2008;20(23):235227
Zero-temperature generalized phase diagram of the 4d transition metals under pressure0803.1904v3 · C. Cazorla, D. Alf`e, M. J. Gillan2008 · 35 citationsarXiv
Ab initio statistical mechanics of surface adsorption and desorption. I. H2O on MgO (001) at low coverage.17887872 · Alfè, D, Gillan, M J2007 · 26 citationsThe Journal of chemical physics. 2007;127(11):114709
Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations0706.1018v1 · C. Cazorla, M. J. Gillan, S. Taioli et al.2007 · 13 citationsarXiv
Ab initio melting curve of molybdenum by the phase coexistence method.17523817 · Cazorla, C, Gillan, M J, Taioli, S et al.2007 · 100 citationsThe Journal of chemical physics. 2007;126(19):194502
Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride.17203141 · Manby, F R, Alfè, D, Gillan, M J2007 · 80 citationsPhysical chemistry chemical physics : PCCP. 2006;8(44):5178-80
Absolute rate of thermal desorption from first-principles simulation.21690892 · Alfè, D, Gillan, M J2012 · 16 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2006;18(37):L451-7
Density functional calculations of surface free energies.16613470 · Fox, H, Horsfield, A P, Gillan, M J2007 · 10 citationsThe Journal of chemical physics. 2006;124(13):134709
The Schottky defect formation energy in MgO calculated by diffusion Monte Carlocond-mat/0503074v1 · D. Alfe, M. J. Gillan2005 · 76 citationsarXivon Valency
Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals.15446912 · Miyazaki, T, Bowler, D R, Choudhury, R et al.2007 · 45 citationsThe Journal of chemical physics. 2004;121(13):6186-94
The axial ratio of hcp iron at the conditions of the Earth's inner corephysics/0409109v1 · C. M. S. Gannarelli, D. Alfe, M. J. Gillian2004 · 71 citationsarXiv
An efficient localized basis set for quantum Monte Carlo calculations on condensed mattercond-mat/0407037v1 · D. Alfe, M. J. Gillan2004 · 154 citationsarXiv
Diamond and -tin structures of Si studied with quantum Monte Carlo calculationscond-mat/0407038v1 · D. Alfe, M. J. Gillan, M. D. Towler et al.2004 · 43 citationsarXiv
Linear-scaling quantum Monte Carlo with non-orthogonal localized orbitalscond-mat/0404578v1 · D. Alfe`, M. J. Gillan2004 · 38 citationsarXiv
Ab initio melting curve of copper by the phase coexistence approach.15268434 · Vocadlo, L, Alfè, D, Price, G D et al.2006 · 77 citationsThe Journal of chemical physics. 2004;120(6):2872-8
Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core.12891353 · Vocadlo, Lidunka, Alfè, Dario, Gillan, M J et al.2003 · 286 citationsNature. 2003;424(6948):536-9
The particle-in-cell model for ab initio thermodynamics: implications for the elastic anisotropy of the Earth's inner corephysics/0305033v2 · C. M. S. Gannarelli, D. Alfe (1, M. J. Gillan2003 · 41 citationsarXiv
Tight binding studies of strained Ge/Si(001) growthcond-mat/0210315v1 · K.Li, D.R.Bowler, M.J.Gillan2002 · 15 citationsarXiv
Electron correlation and the phase diagram of Sicond-mat/0207531v1 · D. Alfe, M. J. Gillan2002 · 48 citationsarXivon Valency
The ab initio simulation of the Earth's core.12804276 · Alfè, D, Gillan, M J, Vocadlo, L et al.2003 · 45 citationsPhilosophical transactions. Series A, Mathematical, physical, and engineering sciences. 2002;360(1795):1227-44
A first principles study of sub-monolayer Ge on Si(001)cond-mat/0203552v1 · J.Oviedo, D.R.Bowler, M.J.Gillan2002 · 24 citationsarXiv
Complementary approaches to the ab initio calculation of melting propertiescond-mat/0111510v1 · D. Alfe`, M. J. Gillan, G. D. Price2001 · 105 citationsarXiv
Ab-initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's corecond-mat/0111431v1 · D. Alfe`, M. J. Gillan, G. D. Price2001 · 124 citationsarXiv
Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curvecond-mat/0107307v1 · D. Alfe`, G. D. Price, M. J. Gillan2001 · 332 citationsarXivon Valency
Career total: at least 361 works. 80 are in this corpus.Showing the 50 most recent.
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