Virtual Matter Laboratory: publications

1998

G. A. de Wijs, G. Kresse, L. Vocadlo, D. Dobson, D. Alfe, M. J. Gillan and G. D. Price, 'The viscosity of liquid iron at the physical conditions of the Earth's core', Nature, 392, 805 - 807 (1998).
G. A. de Wijs, G. Kresse and M. J. Gillan, 'First-order phase transitions by first-principles free-energy calculations: The melting of Al', Phys. Rev. B, 57, 8223 -8234 (1998).
D. Alfe and M. J. Gillan, 'First-principles simulations of liquid Fe-S under Earth's core conditions', Phys. Rev. B, 58, 8248 - 8256 (1998).
D. Alfe and M. J. Gillan, 'First-principles calculation of transport coefficients', Phys. Rev. Lett., 81, 5161 - 5164 (1998).
D. R. Bowler and M. J. Gillan, 'Length-scale ill conditioning in linear-scaling DFT', Comput. Phys. Commun., 112, 103 (1998).
C. M. Goringe and D. R. Bowler, 'Rotation of a silicon dimer over the trench between dimer rows on the Si (001) surface', Surf. Sci. Lett., 407, 681 (1998).
D. R. Bowler, M. Fearn, C. M. Goringe, A. P. Horsfield and D. G. Pettifor, 'Hydrogen diffusion on Si (001) from LDA and tight binding', J. Phys. Condens. Matter., 10, 3719 (1998).
M. J. Gillan, D. R. Bowler, C. M. Goringe and E. H. Hernandez, 'First-principles order-N calculations on very large systems', in "The Physics of Complex Liquids", Proc. Int. Symposium, November 1997, Nagoya, ed. F. Yonezawa, K. Tsuji, K. Kaji, M. Doi and T. Fujiwara (World Scientific, 1998).
D. R. Bowler and M. G. Bowler, 'Step structures and kinks on Si (001)', Phys. Rev. B, 57, 15385 (1998).
D. Alfe, M. J. Gillan, L. Vocadlo and G. D. Price, 'Plumbing the depths with HPC', HPC News, 8, 8 - 9 (1998).
R. Stadler, R. Podloucky, G. Kresse and J. Hafner, 'Ab initio studies of the (100), (110) and (111) surfaces of CoSi2', Phys. Rev. B, 57, 4088 (1998).
F. Kirchhoff, G. Kresse and M. J. Gillan, 'Structure and dynamics of liquid selenium', Phys. Rev. B, 57, 10482 (1998).
H. Noerenberg, D. R. Bowler and G. A. D. Briggs, 'Bias-dependent STM investigations of trimethylgallium adsorption on Si (001) at elevated temperatures', Appl. Surf. Sci., 123-4, 161 (1998).
I. Goldfarb, J. H. G. Owen, D. R. Bowler, C. M. Goringe, P. T. Hayden, K. Miki, D. G. Pettifor and G. A. D. Briggs, 'In situ observation of gas-source molecular-beam epitaxy of silicon and germanium on Si (001)', J. Vac. Sci. Tech. A, 16, 1938 (1998).
D. R. Bowler and C. M. Goringe, 'Nucleation on anti-phase boundaries on Si (001)', Phys. Rev. B, 58, 3937 (1998).
D. R. Bowler, J. H. G. Owen, K. Miki and G. A. D. Briggs, 'Diffusion of paired hydrogen on the Si (001) surface', Phys. Rev. B, 57, 8790 (1998).
D. Alfe, S. de Gironcoli and S. Baroni, 'The reconstruction of the Rh(001) surface upon oxygen adsorption', Surf. Sci., 407, 151-157 (1998).

1999

D. Alfe, G. D. Price and M. J. Gillan, 'Oxygen in the Earth's core: a first-principles study', Phys. Earth. Planet. Interiors, 110, 191 - 210 (1999).
D. Alfe, 'Ab initio molecular dynamics, a simple algorithm for charge extrapolation', Comput. Phys. Commun., 118, 31 - 33 (1999).
L. Vocadlo, J. Brodholt, D. Alfe, G. D. Price and M. J. Gillan, 'The structure of iron under the conditions of the Earth's inner core', Geophys. Res. Lett., 26, 1231 - 1234 (1999).
R. Stadler, D. Alfe, G. Kresse, G. A. de Wijs and M. J. Gillan, 'Transport coefficients in liquids from first principles', J. Non-Cryst. Solids, 250, 82 (1999).
D. Alfe, M. J. Gillan and G. D. Price, 'Melting curve of iron at Earth's core pressures from ab initio calculations', Nature, 401, 462 - 464 (1999).
D. R. Bowler and M. J. Gillan, 'Density matrices in O(N) electronic structure calculations: theory and applications', Comput. Phys. Commun., 120, 95 (1999)
G. Kresse, F. Kirchhoff and M. J. Gillan, 'Defects in liquid selenium', Phys. Rev. B, 59, 3501 (1999).
K. Miki, J. H. G. Owen, D. R. Bowler, G. A. D. Briggs and K. Sakamoto, 'Bi surface structures of Si (001) around its desorption temperature', Surf. Sci., 421, 397 (1999).
G. Medieros-Ribeiro, D. A. A. Ohlberg, D. R. Bowler, G. A. D. Briggs and R. S. Williams, 'Titanium disilicide: a candidate material for quantum structures', Surf. Sci., 431, 116 (1999).
K. Miki, D. R. Bowler, J. H. G. Owen, G. A. D. Briggs and K. Sakamoto, 'Atomically perfect lines of bismuth on Si (001)', Phys. Rev. B, 59, 14868 (1999).
D. Alfe, S. de Gironcoli and S. Baroni, 'The reconstruction of Ni and Rh(001) upon carbon, nitrogen or oxygen adsorption', Surf. Sci., 437, 18-28 (1999).
J. D. Gale, C. R. A. Catlow and M. J. Gillan, 'A density-functional study of Ti/MgCl2-supported Ziegler-Natta catalysis', Topics Catalysis, 9, 235 (1999).
R. Stadler, G. Kresse and M. J. Gillan, 'First-principles molecular dynamics studies of liquid selenium close to the critical point', J. Phys. Condens. Matter, 11, 10211-10218 (1999).
R. Stadler, D. Vogtenhuber and R. Podloucky, 'Ab initio study of the CoSi2(111)/Si(111) interface', Phys. Rev. B, 60, 17112-17122 (1999).

2000

L. Vocadlo, D. Alfe, J. Brodholt, M. J. Gillan and G. D. Price, 'Ab initio free energy calculations on iron and its stability in the inner core', Phys. Earth Planet. Inter., 117, 123-7 (2000).
D. Alfe, G. Kresse and M. J. Gillan, 'Structure and dynamics of liquid iron under Earth's core conditions', Phys. Rev. B, 61, 132-142 (2000).
D. Alfe, M. J. Gillan and G. D. Price, 'Turing probes the Earth's core', CSAR Focus, Edition 4, Jan. 2000.
D. Alfe, G. A. de Wijs, G. Kresse and M. J. Gillan, 'Recent developments in ab initio thermodynamics', Int. J. Quantum Chem., 77, 871-879 (2000).
D. R. Bowler, I. J. Bush and M. J. Gillan, 'Practical methods for ab initio calculations on thousands of atoms', Int. J. Quantum Chem., 77, 831-842 (2000).
L. N. Kantorovich, A. L. Shluger and M. J. Gillan, 'What can we learn about perfect and defective MgO (001) surface using density functional theory?', in Defects and Surface-Induced Effects in Advanced Perovskites, eds. G. Borstel et al., pp. 49-60 (Kluwer Academic, 2000).
D. Alfe, M. J. Gillan and G. D. Price, 'Constraints on the composition of the Earth's core from ab initio calculations', Nature, 405, 172-5 (2000).
R. Stadler, D. R. Bowler, D. Alfe and M. J. Gillan, 'Tight binding molecular dynamics studies of the viscosity of liquid selenium', J. Phys. Condens. Matter, 12, 5109 (2000).
R. Stadler and M. J. Gillan, 'First principles molecular dynamics studies of liquid tellurium', J. Phys. Condens. Matter, 12, 6053 (2000).
L. Vocadlo, D. Alfe, G. D. Price and M. J. Gillan, 'First principles calculations on the diffusivity and viscosity of liquid Fe-S at experimentally accessible conditions', Phys. Earth Planet. Inter., 120, 145-152 (2000).
D. Alfe, G. D. Price and M. J. Gillan, 'Thermodynamic stability of Fe/O solid solution at inner-core conditions', Geophys. Res. Lett., 27, 2417-2420 (2000).
D. R. Bowler and M. J. Gillan, 'An efficient and robust technique for achieving self-consistency in electronic structure calculations', Chem. Phys. Lett., 325, 473 (2000).
D. Bowler and M. J. Gillan, 'Recent progress in first-principles O(N) methods', Molec. Sim., 25, 239-255 (2000).
D. R. Bowler, J. H. G. Owen, C. M. Goringe, K. Miki and G. A. D. Briggs, 'An experimental-theoretical study of the behavour of hydrogen on the Si(001) surface', J. Phys. Condens. Matter, 12, 7655-7670 (2000).
D. R. Bowler, 'Structure of atomically perfect lines of bismuth in the Si(001) surface', Phys. Rev. B, 62, 7237 (2000).
J. Oviedo and M. J. Gillan, 'Energetics and structure of stoichiometric SnO2 surfaces studied by first-principles calculations', Surf. Sci., 463, 93-101 (2000).
J. Oviedo and M. J. Gillan, 'The energetics and structure of oxygen vacancies on the SnO2 (110) surface', Surf. Sci., 467, 35 (2000).
D. R. Bowler and M. J. Gillan, 'An efficient and robust technique for achieving self-consistency in electronic-structure calculations', Chem. Phys. Lett., 325, 473 (2000).

2001

D. R. Bowler and A. J. Fisher, 'Small polaron formation in dangling bond wires on the Si (001) surface', Phys. Rev. B, 63, 035310 (2001).
T. Miyazaki, D. R. Bowler and M. J. Gillan, 'Recent progress in CONQUEST: A linear scaling DFT code', Proc. 3rd Japan-Korea Workshop on 'First-Principles Electronic Structure Calculations', Tsukuba, November 2000.
M. J. Gillan, D. Alfe and G. D. Price, 'First-principles in the earth sciences', Proc. 3rd Japan-Korea Workshop on 'First-Principles Electronic Structure Calculations', Tsukuba, November 2000.
H. K. Mao, J. Xu, V. V. Struzhkin, J. Shu, R. J. Hemley, W. Sturhahn, M. Y. Hu, E. E. Alp, L. Vocadlo, D. Alfe, G. D. Price, M. J. Gillan, M. Schwoerer-Boehning, D. Haeusermann, P. Eng, G. Shen, H. Giefers, R. Luebbers and G. Wortmann, 'Phonon density of states of iron up to 153 GPa', Science, 292, 914 (2001).
D. Alfe, G. D. Price and M. J. Gillan, 'Thermodynamics of hexagonal-close-packed iron under Earth's core conditions', Phys. Rev. B, 64, 045123 1--16 (2001).
D. R. Bowler, T. Miyazaki and M. J. Gillan, 'Parallel sparse matrix multiplication for linear scaling electronic structure calculations', Comput. Phys. Commun., 137, 255 (2001).
J. Oviedo and M. J. Gillan,'First-principles study of the interaction of oxygen with the SnO2 (110) surface', Surf. Sci., 490, 221-236 (2001).
D. Bowler, T. Miyazaki and M. J. Gillan, 'Linear scaling ab initio calculations: Recent progress with the CONQUEST code', Psi-k Newsletter: Highlight of the month, September 2001.

2002

D. Alfe, M. J. Gillan and G. D. Price, 'Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data' Earth Planet. Sci. Lett., 195, 91-98 (2002).
D. R. Bowler, T. Miyazaki and M. J. Gillan, 'Recent progress in linear scaling ab initio electronic structure techniques', J. Phys. Condens. Matter, 14, 2781 (2002).
D. Alfe, G. D. Price and M. J. Gillan, 'Thermodynamics of liquid iron under Earth's core conditions', Phys. Rev. B, 65, 165118 (2002).
D. Alfe, G. D. Price and M. J. Gillan, 'Complementary approaches to the ab initio calculation of melting properties', J. Chem. Phys., 116, 6170 (2002).
D. Alfe, M. J. Gillan and G. D. Price, 'Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core', J. Chem. Phys., 116, 7127 (2002).
J. H. G. Owen, K. Miki, H. Koh, H. W. Yeom and D. R. Bowler, 'Stress relief as the driving force for self-assembled Bi nanolines', Phys. Rev. Lett., 88, 226104 (2002).
L. Vocadlo and D. Alfe, 'The ab initio melting curve of aluminium', Phys. Rev. B, 65, 214105 (2002).
D. Alfe, M. J. Gillan, L. Vocadlo, J. Brodholt and G. D. Price, 'The ab initio simulation of the Earth's core', Phil. Trans. Roy. Soc. A, 360, 1227 - 1244 (2002).
H. Giefers, R. Lubbers, K. Rupprecht, G. Wortmann, D. Alfe and A. J. Chumakov, 'Phonon spectroscopy of oriented hcp iron', High Pressure Research, 22, 501 - 506 (2002).
D. R. Bowler and J. H. G. Owen, 'Structure of Bi nanolines: using tight-binding to search parameter space', J. Phys. Condens. Matter, 14, 6761 (2002).
J. H. G. Owen, D. R. Bowler and K. Miki, 'Bi nanoline passivity to attack by radical hydrogen and oxygen', Surf. Sci. Lett., 499, 424 (2002).
D. R. Bowler and M. J. Gillan, 'An embedding scheme based on quantum linear-scaling methods', Chem. Phys. Lett., 355, 306 (2002).
D. R. Bowler, 'A simple, effective tight binding parameterisation for Si-Ge interactions on Si (001)', J. Phys. Condens. Matter, 14, 4527 (2002).
J. Oviedo and M. J. Gillan, 'Reconstructions of strongly reduced SnO2 (110) studied by first-principles methods', Surf. Sci., 513, 26 (2002).
J. Oviedo, D. R. Bowler and M. J. Gillan, 'A first-principles study of sub-monolayer Ge on Si (001)', Surf. Sci., 515, 483 (2002).
M. Todorovic, A. J. Fisher and D. R. Bowler, 'Diffusion of a polaron in dangling bond wires on Si (001)', J. Phys. Condens. Matter, 14, L749 (2002).

2003

D. Alfe, M. J. Gillan and G. D. Price, 'Thermodynamics from first principles: Temperature and composition of the Earth's core', Mineralog. Mag., 67, 113 (2003).
K. Li, D. R. Bowler and M. J. Gillan, 'Tight binding studies of strained Ge/Si(001) growth', Surf. Sci., 526, 356 (2003).
J. H. G. Owen, K. Miki and D. R. Bowler, 'Electronic structure of Bi nanolines on Si (001)', Surf. Sci., 527, L177 (2003).
D. R. Bowler, 'Formation of clean Si dimers during gas-source growth of Si (001)', Phys. Rev. B, 67, 115341 (2003).
C. F. Bird and D. R. Bowler, 'Spin-polarised DFT studies of finite dangling bond wires', Surf. Sci. Lett., 531/2, L531 (2003).
A. R. Oganov, M. J. Gillan and G. D. Price, 'Ab initio lattice dynamics and structural stability of MgO, J. Chem. Phys., 118, 10174 (2003).
L. Vocadlo, D. Alfe, M. J. Gillan, I. G. Wood and G. D. Price, 'Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core', Nature, 424, 536 - 538 (2003). Preprint
D. Alfe, 'First-principles simulations of direct coexistence of solid and liquid aluminium', Phys. Rev. B, 68, 064423 (2003).
D. Gubbins, D. Alfe, G. Masters, D. Price and M. J. Gillan, 'Can the Earth's dynamo run on heat alone?', Geophys. J. Int., 155, 609-22 (2003).
C. M. S. Gannarelli, D. Alfe and M. J. Gillan, 'The particle-in-cell model for ab initio thermodynamics: implications for the elastic anistropy of the Earth's inner core', Phys. Earth Planet. Inter., 139, 243 (2003).
L. Vocadlo, D. Alfe, M. J. Gillan and G. D. Price, 'The properties of iron under core conditions from first-principles calculations', Phys. Earth Planet. Inter., 140, 101-125 (2003).
D. Alfe and M. J. Gillan, 'Electron correlation and the phase diagram of silicon', Phys. Rev. B, 68, 202512 1-5 (2003).

2004

L. K. Dash and M. J. Gillan, 'Assessment of competing mechanisms of the abstraction of hydrogen from CH4 on Li/MgO(001)', Surf. Sci., 549, 217 (2004).
L. Vocadlo, D. Alfe, G. D. Price and M. J. Gillan, 'Ab initio melting curve of copper by the phase-coexistence approach', J. Chem. Phys., 120, 2072 (2004).
D. Alfe, L. Vocadlo, G. D. Price and M. J. Gillan, 'Melting curve of materials: theory versus experiment', J. Phys. Condens. Matter, 16, S973 (2004).
D. Alfe and M. J. Gillan, 'Linear-scaling quantum Monte Carlo with non-orthogonal localized orbitals', J. Phys.: Condens. Matter, 16, L305 (2004).
D. Gubbins, D. Alfe, G. Masters, D. Price and M. J. Gillan, 'Gross thermodynamics of 2-component core convection', Geophys. J. Int., 157, 1407 (2004).
D. Alfe, G. D. Price and M. J. Gillan, 'The melting curve of iron from quantum-mechanical calculations', Proc. Int. Conf. SMEC, Miami 2003, J. Phys. Chem. Solids, 65, 1573 (2004).
T. Miyazaki, D. R. Bowler, R. Choudhury and M. J. Gillan, 'Atomic force algorithms in DFT electronic-structure techniques based on local orbitals', J. Chem. Phys., 121, 6186 (2004).
D. Alfe and M. J. Gillan, 'An efficient localised basis set for quantum Monte Carlo calculations on condensed matter', Phys. Rev. B, 70, 161101(R) (2004).
D. Alfe, M. J. Gillan, M. D. Towler and R. J. Needs, 'Diamond and beta-tin structures of Si studied with quantum Monte Carlo calculations', Phys. Rev. B, 70, 214102 (2004).
G. D. Price, D. Alfe, L. Vocadlo and M. J. Gillan, 'The Earth's core: an approach from first principles', in "The State of the Planet: Frontiers and Challenges in Geophysics", AGU Geophysics Monograph Series, eds. S. Sparks and C. Hawksworth, p. 150 (2004).
H. Kobayashi, T. Kamikura, D. Alfe, W. Sturhahn, J. Zhao, 'Phonon density of states and compression behavior in FeS under pressure', Phys. Rev. Lett., 93, 195503 (2004).
P. Martin, L. Vocadlo, D. Alfe, G. D. Price, 'An ab initio study of the relative stability and equation of state of Fe3S polymorphs', Mineralog. Mag., 68, 813 (2004).
H. Giefers, G. Wortmann, A. I. Chumakov, D. Alfe, 'High-pressure phonon spectroscopies of oriented hcp iron', ESRF Highlights 2004, 18-19 (2004).
D. Alfe, M. J. Gillan, N. D. Drummond, M. D. Towler and R. J. Needs, 'New avenues for quantum Monte Carlo techniques', CSAR Focus, 12, 7-9 (2004).
A. R. Oganov, G. D. Price and M. J. Gillan, 'Phase diagrams of minerals from ab initio simulations', Lithos, 73, S80 (2004).

2005

A. R. Oganov, M. J. Gillan and G. D. Price, 'Structural stability of silica at high pressures and temperatures', Phys. Rev. B, 71, 064104 (2005).
D. Alfe, M. Alfredsson, J. Brodholt, M. J. Gillan, M. D. Towler and R. J. Needs, 'Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO', Phys. Rev. B, 72, 014114 (2005).
S. Wells, D. Alfe, L. Blanchard, J. Brodholt, M. Calleja, R. Catlow, D. Price, R. Tyler, K. Wright, 'Ab initio simulations of magnetic iron sulphides', Molec. Sim., 31, 379 - 384 (2005).
D. Dobson, J. Mecklenburgh, D. Alfe, I. Wood and M. Daymond, 'A new belt-type apparatus for neutron-based rheological measurements at gigapascal pressures' High Press. Res., 25, 107 - 118 (2005).
D. Alfe, 'The melting curve of MgO first first-principles simulations', Phys. Rev. Lett., 94, 235701 (2005).
D. Alfe and M. J. Gillan, 'The Schottky defect formation energy in MgO calculated by diffusion Monte Carlo', Phys. Rev. B, 71, 220101 (2005).
T. Miyazaki, R. Choudhury, D. Bowler and M. Gillan, 'Large-scale ab initio calculations', Proc. Int. Conf. Computational Modeling and Simulation of Materials, Acireale, Sicily, 30. May - 4. June 2004,
C. Gannarelli, D. Alfe and M. J. Gillan, 'The axial ratio of hcp iron at the conditions of the Earth's inner core', Phys. Earth Planet. Inter., 152, 67 - 77 (2005). ,
C. Grazioli, D. Alfe, M. Veronese, S. Turchini, C. Carbone, S. R. Krishnakumar, S. S. Gupta, D. D. Sarma, N. Bonini, A. Dal Corso and S. Baroni, 'Spin flop ordering from frustrated ferro- and antiferromagnetic interactions: a combined theoretical and experimental study of a Mn/Fe(100) monolayer, Phys. Rev. Lett., 95, 117201 (2005).

2006

D. R. Bowler, R. Choudhury, M. J. Gillan and T. Miyazaki, 'Recent progress with large-scale ab initio calculations: the CONQUEST code', phys. stat. sol., 243, 989 - 1000 (2006). DOI 10.1002. Preprint
H. Fox, A. P. Horsfield and M. J. Gillan, 'Density functional calculations of surface free energies', J. Chem. Phys., 124, 134709 (2006).
M. J. Gillan, D. Alfe, J. Brodolt, L. Vocadlo and G. D. Price, 'First-principles modelling of Earth and planetary materials at high pressures and temperatures', Rep. Prog. Phys., 69, 2365-2441 (2006). Preprint
D. Alfe and M. J. Gillan, 'The energetics of oxide surfaces by quantum Monte Carlo', J. Phys. Condens. Matter Lett., 18, L435 - L440 (2006).
D. Alfe and M. J. Gillan, 'Absolute rate of thermal desorption from first-principles simulation', J. Phys. Condens. Matter Lett., 18, L451 - L457 (2006).
F. R. Manby, D. Alfe and M. J. Gillan, 'Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride', Phys. Chem. Chem. Phys., 8, 5178 - 5180 (2006).

2007

M. J. Gillan, D. R. Bowler, A. S. Torralba and T. Miyazaki, 'Order-N first-principles calculations with the Conquest code', Proc. CCP6 Conference, Gyeongju, Republic of Korea, August 2006, Computer Phys. Commun., 177, 14 (2007). DOI: 10.1016/j.cpc.2007.02.075
C. Cazorla, M. J. Gillan, S. Taioli and D. Alfe, `Ab initio melting curve of molybdenum by the phase coexistence method', J. Chem. Phys., 126, 194502 (2007). DOI: 10.1063/1.2735324
D. R. Bowler, A. S. Torralba, T. Miyazaki, T. Ohno and M. J. Gillan, 'Linear-scaling DFT calculations with the Conquest code', Psi-k Newletter, Scientific Highlight of the Month, June 2007.
S. Taioli, C. Cazorla, M. J. Gillan, and D. Alfe, `Melting curve of tantalum from first principles calculations' Phys. Rev. B, 75, DOI: 10.1103/PhysRevB.75.214103.
D. Alfe, M. J. Gillan and G. D. Price, 'Temperature and composition of the Earth's core', Contemporary Physics, 48, 63 (2007).
D. Alfe and M. J. Gillan, 'Ab initio statistical mechanics of surface adsorption and desorption: I. H2O on MgO (001) at low coverage', J. Chem. Phys., 127, 114709 (2007). DOI: 10.1063/1.2772258. Also published in Virtual Journal of Nanoscale Science and Technology,, 1. October 2007.
T. Miyazaki, D. R. Bowler, R. Choudhury and M. J. Gillan, 'Density functional calculations of Ge(105): local basis sets and O(N) methods', Phys. Rev. B, 76, 115327 (2007).
H. Fox, M. J. Gillan and A. Horsfield, 'Methods for calculating the desorption rate of an isolated molecule from a surface: Water on MgO (001)' Surf. Sci., 601, 5016 - 5025 (2007). DOI 10.1016/j.susc.2007.08.024

2008

M. Todorovic, A. S. Torralba, V. Brazdova, R. Choudhury, T. Miyazaki, M. J. Gillan and D. R. Bowler, Pseudo-atomic orbitals as basis sets for the O(N) DFT code Conquest', J. Phys. Condens. Matter, 20, 294206 (2008). DOI: 10.1088/0953-8984/20/29/294206.
C. Cazorla, D. Alfe and M. J. Gillan, 'Comment on "Molybdenum at high pressure and temperature: Melting from another solid phase"', Phys. Rev. Lett., 101, 049601 (2008).
C. Cazorla, D. Alfe and M. J. Gillan, 'Zero-temperature generalized phase diagram of the 4d transition metals under pressure', Phys. Rev. B, 77, 224103 (2008).
R. Choudhury, D. R. Bowler and M. J. Gillan, 'Atomic structure of misfit dislocations at InAs/GaAs(110)', J. Phys. Condens. Matter, 20, 235227 (2008).
T. Otsuka, T. Miyazaki, T. Ohno, D. R. Bowler and M. J. Gillan, 'Accuracy of order-N DFT calculations on DNA systems using CONQUEST', J. Phys. Condens. Matter, 20, 294201 (2008).
M. J. Gillan, D. Alfe, S. de Gironcoli and F. R. Manby, 'High-precision calculation of Hartree-Fock energy of crystals', J. Comput. Chem., 29, 2098 (2008).
C. Cazorla, M. J. Gillan, S. Taioli and D. Alfe, 'Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio calculations', Proceedings of Joint 21st AIRAPT and 45th EHPRG Int. Conf., J. Phys: Conference Series, 121, 012009 (2008).
S. Taioli, C. Cazorla, M. J. Gillan and D. Alfe, 'Ab initio melting curve and principal Hugoniot of tantalum', Proceedings of Joint 21st AIRAPT and 45th EHPRG Int. Conf., J. Phys. Conference Series, 121, 012010 (2008).
C. Cazorla, S. Binnie, D. Alfe and M. J. Gillan, 'Effect of the exchange-correlation energy and temperature on the generalized phase diagram of the 4d transition metals', High Pressure Research, 28, 449 (2008).
L. Vocadlo, I. G. Wood, M. Gillan, J. Brodholt, D. Dobson, G. D. Price and D. Alfe, 'The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain', Phys. Earth Planet. Interior, 170, 52 (2008).
T. Miyazaki, D. R. Bowler, M. J. Gillan and T. Ohno, 'The energetics of hut-cluster self-assembly in Ge/Si(001) from linear-scaling DFT calculations', J. Phys. Soc. Japan, 77, 123706 (2008).

2009

S. J. Binnie, E. Sola, D. Alfe and M. J. Gillan, 'Benchmarking DFT surface energies with quantum Monte Carlo', Molec. Simul. (2009). DOI: 10.1080/08927020802635145
C. Cazorla, D. Alfe and M. J. Gillan, 'Melting properties of a simple tight-binding model of transition metals: I. The region of half-filled d-band', J. Chem. Phys., 130, 174707 (2009)
J. Lardge, D. Duffy and M. J. Gillan, 'Investigation of the interaction of water with the calcite surface using ab initio simulation', J. Phys. Chem. C, 113, 7207 (2009).
A. S. Torralba, D. R. Bowler, T. Miyazaki and M. J. Gillan, 'Non-self-consistent density-functional theory exchange-correlation forces for GGA functionals', J. Chem. Theory Comput., 5, 1499 (2009).
H. Fox, A. Horsfield and M. J. Gillan, 'Methods for calculating the desorption rate of molecules from a surface at non-zero coverage: Water on MgO(001)', Surf. Sci., 603, 2171 (2009).
S. J. Nolan, M. J. Gillan, D. Alfe, N. Allan, F. R. Manby, 'Accurate calculation of properties of crystalline lithium hydride using correlated wavefunction theory', Phys. Rev. B, 80, 165109 (2009).

In course of publication ...

C. R. Wood, N. T. Skipper and M. J. Gillan, 'Ca-intercalated graphite as a hydrogen storage materials: stability against decomposition into CaH2 and graphite', J. Mater. Chem., submitted.
D. Duffy, J. Lardge, M. J. Gillan and M. Watkins, 'Ab initio simulations of the interaction between water and defects on the calcite (101-4) surface', J. Phys. Chem., submitted.
S. Nolan, P. Bygrave, S. Binnie, N. L. Allan, M. J. Gillan and F. R. Manby, 'The hierarchical scheme for electron correlation in crystalline solids', book chapter, submitted.
R. E. Spinney, D. R. Bowler and M. J. Gillan, 'Spatially local parallel tempering for thermal equilibrium sampling' J. Chem. Phys., accepted.

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Last updated 17th Dec. 2009