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Number of items: 17.
Article
Alfè, A;
Price, GD;
Gillan, MJ;
(2000)
Thermodynamic stability of Fe/O solid solution at inner-core conditions.
Geophysical Research Letters
, 27
(16)
2417 - 2420.
10.1029/2000GL011567.
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Alfè, D;
Bartók, AP;
Csányi, G;
Gillan, MJ;
(2014)
Analyzing the errors of DFT approximations for compressed water systems.
The Journal of Chemical Physics
, 141
(1)
, Article 014104. 10.1063/1.4885440.
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Alfe, D;
Gillan, MJ;
(2005)
Schottky defect formation energy in MgO calculated by diffusion Monte Carlo.
PHYS REV B
, 71
(22)
, Article 220101. 10.1103/PhysRevB.71.220101.
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Alfe, D;
Gillan, MJ;
(2004)
Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals.
J PHYS-CONDENS MAT
, 16
(25)
L305 - L311.
10.1088/0953-8984/16/25/L01.
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Alfe, D;
Gillan, MJ;
(1998)
First-principles calculation of transport coefficients.
Physical Review Letters
, 81
(23)
5161 - 5164.
10.1103/PhysRevLett.81.5161.
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Alfe, D.;
Price, G.D.;
Gillan, M.J.;
(2002)
Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations.
Physical Review B
, 65
(16)
p. 165118.
10.1103/PhysRevB.65.165118.
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Alfe, D.;
Price, G.D.;
Gillan, M.J.;
(2001)
Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions.
Physical Review B
, 64
(4)
045123.
10.1103/PhysRevB.64.045123.
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Cazorla, C;
Alfe, D;
Gillan, MJ;
(2008)
Comment on "Molybdenum at high pressure and temperature: Melting from another solid phase''.
PHYS REV LETT
, 101
(4)
, Article 049601. 10.1103/PhysRevLett.101.049601.
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Gillan, MJ;
Alfè, D;
Bartók, AP;
Csányi, G;
(2013)
First-principles energetics of water clusters and ice: A many-body analysis.
The Journal of Chemical Physics
, 139
(24)
, Article 244504. 10.1063/1.4852182.
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Gillan, MJ;
Alfè, D;
Bygrave, PJ;
Taylor, CR;
Manby, FR;
(2013)
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion.
J Chem Phys
, 139
(11)
114101 .
10.1063/1.4820906.
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Gillan, MJ;
Alfè, D;
Manby, FR;
(2015)
Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations.
Journal of Chemical Physics
, 143
(10)
, Article 102812. 10.1063/1.4926444.
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Gillan, MJ;
Alfè, D;
Michaelides, A;
(2016)
Perspective: How good is DFT for water?
The Journal of Chemical Physics
, 144
, Article 130901. 10.1063/1.4944633.
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Lindan, PJD;
Harrison, NM;
Gillan, MJ;
(1998)
Mixed dissociative and molecular adsorption of water on the rutile (110) surface.
Physical Review Letters
, 80
(4)
762 - 762.
10.1103/PhysRevLett.80.762.
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Oviedo, J;
Bowler, DR;
Gillan, MJ;
(2002)
A first principles study of sub-monolayer Ge on Si(001).
SURF SCI
, 515
(2-3)
483 - 490.
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Tsatsoulis, T;
Hummel, F;
Usvyat, D;
Schütz, M;
Booth, GH;
Binnie, SS;
Gillan, MJ;
... Grüneis, A; + view all
(2017)
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface.
The Journal of Chemical Physics
, 146
(20)
, Article 204108. 10.1063/1.4984048.
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Vocadlo, L;
Brodholt, J;
Alfe, D;
Price, GD;
Gillan, MJ;
(1999)
The structure of iron under the conditions of the Earth's inner core.
Geophysical Research Letters
, 26
(9)
1231 - 1234.
10.1029/1999GL900214.
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Zen, A;
Sorella, S;
Gillan, MJ;
Michaelides, A;
Alfè, D;
(2016)
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step.
Physical Review B - Condensed Matter and Materials Physics
, 93
(24)
, Article 241118. 10.1103/PhysRevB.93.241118.
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