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