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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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The kinetics of homogeneous melting beyond the limit of superheating

The Journal of chemical physics, 2011-07, Vol.135 (2), p.024102-024102-8

2011

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Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

The Journal of chemical physics, 2013-09, Vol.139 (11), p.114101-114101

2013

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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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Many-body exchange-overlap interactions in rare gases and water

The Journal of chemical physics, 2014-12, Vol.141 (22), p.224106-224106

Gillan, M J

2014

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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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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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Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water

The Journal of chemical physics, 2013-06, Vol.138 (22), p.221102-221102

2013

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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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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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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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Recent progress in linear scaling ab initio electronic structure techniques

Journal of physics. Condensed matter, 2002-03, Vol.14 (11), p.2781-2798

2002

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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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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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Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled d-band

The Journal of chemical physics, 2009-05, Vol.130 (17), p.174707-174707

2009

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Structure and dynamics of liquid iron under Earth’s core conditions

Physical review. B, Condensed matter, 2000-01, Vol.61 (1), p.132-142

2000

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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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Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface

Physical review letters, 1998-01, Vol.80 (4), p.762-765

1998

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Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals

The Journal of chemical physics, 2004-10, Vol.121 (13), p.6186-6194

2004

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

The kinetics of homogeneous melting beyond the limit of superheating

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

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

Many-body exchange-overlap interactions in rare gases and water

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

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

Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water

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

Melting curve of materials: theory versus experiments

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

Recent progress in linear scaling ab initio electronic structure techniques

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

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

Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled d-band

Structure and dynamics of liquid iron under Earth’s core conditions

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

Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface

Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals

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

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