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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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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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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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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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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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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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Constraints on the composition of the Earth's core from ab initio calculations

Nature (London), 2000-05, Vol.405 (6783), p.172-175

2000

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Exchange-correlation energy and the phase diagram of Si

Physical review. B, Condensed matter, 2003-11, Vol.68 (20), Article 205212

2003

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Comment on "Molybdenum at high pressure and temperature: melting from another solid phase"

Physical review letters, 2008-07, Vol.101 (4), p.049601; author reply 049602-049601; author reply 049602, Article 049601

2008

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Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations

Physical review. B, Condensed matter, 2002-04, Vol.65 (16), Article 165118

2002

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Linear-scaling density-functional-theory technique: The density-matrix approach

Physical review. B, Condensed matter, 1996-03, Vol.53 (11), p.7147-7157

1996

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Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry

Physical review. B, Condensed matter and materials physics, 2010-10, Vol.82 (16), Article 165431

2010

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Quantum simulation of hydrogen in metals

Physical review letters, 1987-02, Vol.58 (6), p.563-566

GILLAN, M. J

1987

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Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions

Physical review. B, Condensed matter, 2001-07, Vol.64 (4), Article 045123

2001

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Constraints on the phase diagram of molybdenum from first-principles free-energy calculations

Physical review. B, Condensed matter and materials physics, 2012-02, Vol.85 (6), Article 064113

2012

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The viscosity of liquid iron at the physical conditions of the Earth's core

Nature (London), 1998-04, Vol.392 (6678), p.805-807

1998

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Structure and Energetics of Alumina Surfaces Calculated from First Principles

Journal of the American Ceramic Society, 1994-02, Vol.77 (2), p.335-338

1994

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Structure and dynamics of liquid selenium

Physical review. B, Condensed matter, 1998-05, Vol.57 (17), p.10482-10495

1998

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Defects in liquid selenium

Physical review. B, Condensed matter, 1999-02, Vol.59 (5), p.3501-3513

1999

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Calculation of properties of crystalline lithium hydride using correlated wave function theory

Physical review. B, Condensed matter and materials physics, 2009-10, Vol.80 (16), Article 165109

2009

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Defect energetics in oxide materials from first principles

Physical review letters, 1992-06, Vol.68 (22), p.3319-3322

1992

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Dynamics of dissociative chemisorption : Cl2/Si(111)-(2x1)

Physical review letters, 1993-08, Vol.71 (8), p.1276-1279

1993

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Melting curve of tantalum from first principles

Physical review. B, Condensed matter and materials physics, 2007-06, Vol.75 (21), Article 214103

2007

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

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

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

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

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

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

Constraints on the composition of the Earth's core from ab initio calculations

Exchange-correlation energy and the phase diagram of Si

Comment on "Molybdenum at high pressure and temperature: melting from another solid phase"

Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations

Linear-scaling density-functional-theory technique: The density-matrix approach

Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry

Quantum simulation of hydrogen in metals

Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions

Constraints on the phase diagram of molybdenum from first-principles free-energy calculations

The viscosity of liquid iron at the physical conditions of the Earth's core

Structure and Energetics of Alumina Surfaces Calculated from First Principles

Structure and dynamics of liquid selenium

Defects in liquid selenium

Calculation of properties of crystalline lithium hydride using correlated wave function theory

Defect energetics in oxide materials from first principles

Dynamics of dissociative chemisorption : Cl2/Si(111)-(2x1)

Melting curve of tantalum from first principles

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