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Efficient localized basis set for quantum Monte Carlo calculations on condensed matter

Physical review. B, Condensed matter and materials physics, 2004-10, Vol.70 (16), p.161101.1-161101.4, Article 161101

2004

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Recent progress with large-scale ab initio calculations: the CONQUEST code

Physica Status Solidi (b), 2006-04, Vol.243 (5), p.989-1000

2006

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Schottky defect formation energy in MgO calculated by diffusion Monte Carlo

Physical review. B, Condensed matter and materials physics, 2005-06, Vol.71 (22), p.220101.1-220101.3, Article 220101

2005

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Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core

Nature (London), 2003-07, Vol.424 (6948), p.536-539

2003

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Phonon Density of States of Iron up to 153 Gigapascals

Science (American Association for the Advancement of Science), 2001-05, Vol.292 (5518), p.914-916

2001

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Energetics and structure of stoichiometric SnO2 surfaces studied by first-principles calculations

Surface science, 2000-09, Vol.463 (2), p.93-101

2000

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The melting curve of iron at the pressures of the Earth's core from ab initio calculations

Nature (London), 1999-09, Vol.401 (6752), p.462-464

1999

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Extension of molecular electronic structure methods to the solid state : computation of the cohesive energy of lithium hydride

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (44), p.5178-5180

2006

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The energetics of oxide surfaces by quantum Monte Carlo

Journal of physics. Condensed matter, 2006-09, Vol.18 (35), p.L435-L440

2006

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Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO

Physical review. B, Condensed matter and materials physics, 2005-07, Vol.72 (1), p.014114.1-014114.7, Article 014114

2005

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Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals

Journal of physics. Condensed matter, 2004-06, Vol.16 (25), p.L305-L311

2004

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Melting curve of materials: theory versus experiments

Journal of physics. Condensed matter, 2004-04, Vol.16 (14), p.S973-S982

2004

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First-principles study of the interaction of oxygen with the SnO2(1 1 0) surface

Surface science, 2001-09, Vol.490 (3), p.221-236

2001

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Accuracy of order-N density-functional theory calculations on DNA systems using CONQUEST

Journal of physics. Condensed matter, 2008-07, Vol.20 (29), p.294201-294201 (10)

2008

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The adsorption of H2O on TiO2 and SnO2(110) studied by first-principles calculations

Surface science, 1996-04, Vol.350 (1-3), p.145-158

1996

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Atomic structure of misfit dislocations at InAs/GaAs(110)

Journal of physics. Condensed matter, 2008-06, Vol.20 (23), p.235227-235227 (7)

2008

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The energetics and structure of oxygen vacancies on the SnO2(110) surface

Surface science, 2000-11, Vol.467 (1-3), p.35-48

2000

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A systematic study of the surface energetics and structure of TiO2(110) by first-principles calculations

Surface science, 1997-08, Vol.385 (2-3), p.386-394

1997

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Absolute rate of thermal desorption from first-principles simulation

Journal of physics. Condensed matter, 2006-09, Vol.18 (37), p.L451-L457

2006

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Reconstructions of strongly reduced SnO2(110) studied by first-principles methods

Surface science, 2002-07, Vol.513 (1), p.26-36

2002

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The adsorption and dissociation of ROH molecules on TiO2(110)

Surface science, 1998-07, Vol.409 (2), p.336-349

1998

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Methods for calculating the desorption rate of an isolated molecule from a surface: Water on MgO(0 0 1)

Surface science, 2007-11, Vol.601 (21), p.5016-5025

2007

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Calculation of the vacancy formation energy in aluminium

Journal of physics. Condensed matter, 1989-01, Vol.1 (4), p.689-711

Gillan, M J

1989

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A simple tight-binding model for the study of 4d transition metals under pressure

Computational materials science, 2011-07, Vol.50 (9), p.2732-2735

2011

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Methods for calculating the desorption rate of molecules from a surface at non-zero coverage: Water on MgO(0 0 1)

Surface science, 2009-07, Vol.603 (14), p.2171-2178

2009

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Efficient localized basis set for quantum Monte Carlo calculations on condensed matter

Recent progress with large-scale ab initio calculations: the CONQUEST code

Schottky defect formation energy in MgO calculated by diffusion Monte Carlo

Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core

Phonon Density of States of Iron up to 153 Gigapascals

Energetics and structure of stoichiometric SnO2 surfaces studied by first-principles calculations

The melting curve of iron at the pressures of the Earth's core from ab initio calculations

Extension of molecular electronic structure methods to the solid state : computation of the cohesive energy of lithium hydride

The energetics of oxide surfaces by quantum Monte Carlo

Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO

Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals

Melting curve of materials: theory versus experiments

First-principles study of the interaction of oxygen with the SnO2(1 1 0) surface

Accuracy of order-N density-functional theory calculations on DNA systems using CONQUEST

The adsorption of H2O on TiO2 and SnO2(110) studied by first-principles calculations

Atomic structure of misfit dislocations at InAs/GaAs(110)

The energetics and structure of oxygen vacancies on the SnO2(110) surface

A systematic study of the surface energetics and structure of TiO2(110) by first-principles calculations

Absolute rate of thermal desorption from first-principles simulation

Reconstructions of strongly reduced SnO2(110) studied by first-principles methods

The adsorption and dissociation of ROH molecules on TiO2(110)

Methods for calculating the desorption rate of an isolated molecule from a surface: Water on MgO(0 0 1)

Calculation of the vacancy formation energy in aluminium

A simple tight-binding model for the study of 4d transition metals under pressure

Methods for calculating the desorption rate of molecules from a surface at non-zero coverage: Water on MgO(0 0 1)

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