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1

A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias

Zen, Andrea, Brandenburg, Jan Gerit, Michaelides, Angelos, Alfè, Dario

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.82 MB

english, 2019

2

Can the Earth's dynamo run on heat alone?

David Gubbins, Dario Alfè, Guy Masters, G. David Price, M. J. Gillan

Journal:

Geophysical Journal International

Year:

2003

Language:

english

File:

PDF, 182 KB

english, 2003

3

Gross thermodynamics of two-component core convection

David Gubbins, Dario Alfè, Guy Masters, G. David Price, Michael Gillan

Journal:

Geophysical Journal International

Year:

2004

Language:

english

File:

PDF, 121 KB

english, 2004

4

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

Vočadlo, Lidunka, Alfè, Dario, Gillan, M. J., Wood, I. G., Brodholt, J. P., Price, G. David

Journal:

Year:

2003

Language:

english

File:

PDF, 454 KB

english, 2003

5

Thermal and electrical conductivity of iron at Earth’s core conditions

Pozzo, Monica, Davies, Chris, Gubbins, David, Alfè, Dario

Journal:

Year:

2012

Language:

english

File:

PDF, 236 KB

english, 2012

6

First principles calculations on the diffusivity and viscosity of liquid Fe–S at experimentally accessible conditions

Lidunka Vočadlo, Dario Alfè, Geoffrey D. Price, Michael J. Gillan

Journal:

Physics of the Earth and Planetary Interiors

Year:

2000

Language:

english

File:

PDF, 180 KB

english, 2000

7

Ab initio calculations of the thermodynamics and phase diagram of zirconium

Hao, Yan-Jun, Zhang, Lin, Chen, Xiang-Rong, Cai, Ling-Cang, Wu, Qiang, Alfè, Dario

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 347 KB

english, 2008

8

Thermal Expansion of Supported and Freestanding Graphene: Lattice Constant versus Interatomic Distance

Pozzo, Monica, Alfè, Dario, Lacovig, Paolo, Hofmann, Philip, Lizzit, Silvano, Baraldi, Alessandro

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 1.44 MB

english, 2011

9

Transport properties for liquid silicon-oxygen-iron mixtures at Earth's core conditions

Pozzo, Monica, Davies, Chris, Gubbins, David, Alfè, Dario

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 676 KB

english, 2013

10

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

Al-Hamdani, Yasmine S., Alfè, Dario, von Lilienfeld, O. Anatole, Michaelides, Angelos

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 840 KB

english, 2014

11

Melting Curve of MgO from First-Principles Simulations

Journal:

Physical Review Letters

Year:

2005

Language:

english

File:

PDF, 84 KB

english, 2005

12

Melting of Iron under Earth’s Core Conditions from Diffusion Monte Carlo Free Energy Calculations

Sola, Ester, Alfè, Dario

Journal:

Physical Review Letters

Year:

2009

Language:

english

File:

PDF, 465 KB

english, 2009

13

Generic stability, forking, and þ-forking

García, Darío, Onshuus, Alf, Usvyatsov, Alexander

Journal:

Transactions of the American Mathematical Society

Year:

2012

Language:

english

File:

PDF, 1.06 MB

english, 2012

14

On core convection and the geodynamo: Effects of high electrical and thermal conductivity

Gubbins, David, Alfè, Dario, Davies, Chris, Pozzo, Monica

Journal:

Physics of the Earth and Planetary Interiors

Year:

2015

Language:

english

File:

PDF, 774 KB

english, 2015

15

Assessing the inner core nucleation paradox with atomic-scale simulations

Davies, Christopher J., Pozzo, Monica, Alfè, Dario

Journal:

Earth and Planetary Science Letters

Year:

2019

Language:

english

File:

PDF, 1.61 MB

english, 2019

16

Carbon partitioning between the Earth's inner and outer core

Li, Yunguo, Vočadlo, Lidunka, Alfè, Dario, Brodholt, John

Journal:

Journal of Geophysical Research: Solid Earth

Year:

2019

File:

PDF, 1.80 MB

2019

17

Ab initio molecular dynamics, a simple algorithm for charge extrapolation

Journal:

Computer Physics Communications

Year:

1999

Language:

english

File:

PDF, 207 KB

english, 1999

18

Ab initio molecular dynamic simulation on the elasticity of Mg3Al2Si3O12pyrope

Li Li, Donald J. Weidner, John Brodholt, Dario Alfè, G. David Price

Journal:

Journal of Earth Science

Year:

2011

Language:

english

File:

PDF, 425 KB

english, 2011

19

PHON: A program to calculate phonons using the small displacement method

Journal:

Computer Physics Communications

Year:

2009

Language:

english

File:

PDF, 540 KB

english, 2009

20

10.1038/33905

Gillan, Michael J., de Wijs, Gilles A., Kresse, Georg, Vočadlo, Lidunka, Dobson, David, Alfè, Dario, Price, Geoffrey D.

Journal:

Year:

1998

Language:

english

File:

PDF, 236 KB

english, 1998

21

Ab initio melting curve of the fcc phase of aluminum

Vočadlo, Lidunka, Alfè, Dario

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 165 KB

english, 2002

22

Dehydrogenation of pure and Ti-doped Na3AlH6 surfaces from first principles calculations

Monica Pozzo, Dario Alfè

Journal:

International Journal of Hydrogen Energy

Year:

2011

Language:

english

File:

PDF, 709 KB

english, 2011

23

The structure of iron under the conditions of the Earth's inner core

Lidunka Vočadlo, John Brodholt, Dario Alfè, Geoffrey D. Price, Michael J. Gillan

Journal:

Geophysical Research Letters

Year:

1999

Language:

english

File:

PDF, 506 KB

english, 1999

24

Theoretical investigation of the high pressure structure, lattice dynamics, phase transition, and thermal equation of state of titanium metal

Hu, Cui-E, Zeng, Zhao-Yi, Zhang, Lin, Chen, Xiang-Rong, Cai, Ling-Cang, Alfe, Dario

Journal:

Journal of Applied Physics

Year:

2010

Language:

english

File:

PDF, 1.62 MB

english, 2010

25

Hmga1 null mice are less susceptible to chemically induced skin carcinogenesis

Rosa Visone, Rodolfo Iuliano, Dario Palmieri, Ilter Nurettin Server, Gennaro Chiappetta, Ivana De Martino, Monica Fedele, Stefan Costinean, Tatiana M. Oberyszyn, Donna F. Kusewitt, Carlo M. Croce, Alf

Journal:

European Journal of Cancer

Year:

2008

Language:

english

File:

PDF, 1.21 MB

english, 2008

26

Ab initio calculations on the free energy and high P–T elasticity of face-centred-cubic iron

Lidunka Vočadlo, Ian G. Wood, Dario Alfè, G.D. Price

Journal:

Earth and Planetary Science Letters

Year:

2008

Language:

english

File:

PDF, 386 KB

english, 2008

27

Elasticity of CaSiO3 perovskite at high pressure and high temperature

Li Li, Donald J. Weidner, John Brodholt, Dario Alfè, G. David Price, Razvan Caracas, Renata Wentzcovitch

Journal:

Physics of the Earth and Planetary Interiors

Year:

2006

Language:

english

File:

PDF, 397 KB

english, 2006

28

Phase stability of CaSiO3 perovskite at high pressure and temperature: Insights from ab initio molecular dynamics

Li Li, Donald J. Weidner, John Brodholt, Dario Alfè, G. David Price, Razvan Caracas, Renata Wentzcovitch

Journal:

Physics of the Earth and Planetary Interiors

Year:

2006

Language:

english

File:

PDF, 544 KB

english, 2006

29

Elasticity of Mg2SiO4 ringwoodite at mantle conditions

Li Li, Donald J. Weidner, John Brodholt, Dario Alfè, G. David Price

Journal:

Physics of the Earth and Planetary Interiors

Year:

2006

Language:

english

File:

PDF, 300 KB

english, 2006

30

The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain

Lidunka Vočadlo, Ian G. Wood, Michael J. Gillan, John Brodholt, David P. Dobson, G. David Price, Dario Alfè

Journal:

Physics of the Earth and Planetary Interiors

Year:

2008

Language:

english

File:

PDF, 1.13 MB

english, 2008

31

Ab initio molecular dynamics study of elasticity of akimotoite MgSiO3 at mantle conditions

Li Li, Donald J. Weidner, John Brodholt, Dario Alfè, G. David Price

Journal:

Physics of the Earth and Planetary Interiors

Year:

2009

Language:

english

File:

PDF, 681 KB

english, 2009

32

Ab initio lattice dynamics calculations on the combined effect of temperature and silicon on the stability of different iron phases in the Earth's inner core

Alexander S. Côté, Lidunka Vočadlo, David P. Dobson, Dario Alfè, John P. Brodholt

Journal:

Physics of the Earth and Planetary Interiors

Year:

2010

Language:

english

File:

PDF, 1.09 MB

english, 2010

33

Structure and elasticity of hydrous ringwoodite: A first principle investigation

Li Li, John Brodholt, Dario Alfè

Journal:

Physics of the Earth and Planetary Interiors

Year:

2009

Language:

english

File:

PDF, 2.77 MB

english, 2009

34

Prospecting for water in the transition zone: d ln(Vs)/d ln(Vp)

Li Li, Donald J. Weidner, John P. Brodholt, Dario Alfè

Journal:

Physics of the Earth and Planetary Interiors

Year:

2011

Language:

english

File:

PDF, 301 KB

english, 2011

35

Oxygen in the Earth's core: a first-principles study

Dario Alfè, G.David Price, Michael J. Gillan

Journal:

Physics of the Earth and Planetary Interiors

Year:

1999

Language:

english

File:

PDF, 1.33 MB

english, 1999

36

Ab initio free energy calculations on the polymorphs of iron at core conditions

Lidunka Vočadlo, John Brodholt, Dario Alfè, Michael J. Gillan, Geoffrey D. Price

Journal:

Physics of the Earth and Planetary Interiors

Year:

2000

Language:

english

File:

PDF, 481 KB

english, 2000

37

The structure and phase stability of CO adsorbates on Rh(110)

Dario Alfè, Stefano Baroni

Journal:

Surface Science

Year:

1997

Language:

english

File:

PDF, 473 KB

english, 1997

38

The reconstruction of nickel and rhodium (001) surfaces upon carbon, nitrogen or oxygen adsorptions

Dario Alfè, Stefano de Gironcoli, Stefano Baroni

Journal:

Surface Science

Year:

1999

Language:

english

File:

PDF, 505 KB

english, 1999

39

-bonded materials

Ma, Jie, Alfè, Dario, Michaelides, Angelos, Wang, Enge

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 275 KB

english, 2009

40

Lattice electrical resistivity of magnetic bcc iron from first-principles calculations

Alfè, Dario, Pozzo, Monica, Desjarlais, Michael P.

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 242 KB

english, 2012

41

Electrical and thermal conductivity of liquid sodium from first-principles calculations

Pozzo, Monica, Desjarlais, Michael P., Alfè, Dario

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 648 KB

english, 2011

42

Temperature of the inner-core boundary of the Earth: Melting of iron at high pressure from first-principles coexistence simulations

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 512 KB

english, 2009

43

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations

Ma, Jie, Michaelides, Angelos, Alfè, Dario

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 674 KB

english, 2011

44

Graphenic Nanoparticles from Combustion Sources Scavenge Hydroxyl Radicals Depending Upon Their Structure

Emanuele Carella, Mara Ghiazza, Michela Alfè, Elena Gazzano, Dario Ghigo…

Journal:

Year:

2013

Language:

english

File:

PDF, 401 KB

english, 2013

45

Melting curve of face-centered-cubic nickel from first-principles calculations

Pozzo, Monica, Alfè, Dario

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 159 KB

english, 2013

46

Adsorption and diffusion of water on graphene from first principles

Ma, Jie, Michaelides, Angelos, Alfè, Dario, Schimka, Laurids, Kresse, Georg, Wang, Enge

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 246 KB

english, 2011

47

First-principles simulations of liquid Fe-S under Earth’s core conditions

Alfè, Dario, Gillan, Michael J.

Journal:

Physical Review B

Year:

1998

Language:

english

File:

PDF, 162 KB

english, 1998

48

Thermal and electrical conductivity of solid iron and iron–silicon mixtures at Earth's core conditions

Pozzo, Monica, Davies, Chris, Gubbins, David, Alfè, Dario

Journal:

Earth and Planetary Science Letters

Year:

2014

Language:

english

File:

PDF, 312 KB

english, 2014

49

Local Electronic Structure and Density of Edge and Facet Atoms at Rh Nanoclusters Self-Assembled on a Graphene Template

Cavallin, Alberto, Pozzo, Monica, Africh, Cristina, Baraldi, Alessandro, Vesselli, Erik, Dri, Carlo, Comelli, Giovanni, Larciprete, Rosanna, Lacovig, Paolo, Lizzit, Silvano, Alfè, Dario

Journal:

Year:

2012

Language:

english

File:

PDF, 4.77 MB

english, 2012

50

Phonon Density of States and Compression Behavior in Iron Sulfide under Pressure

Kobayashi, Hisao, Kamimura, Takashi, Alfè, Dario, Sturhahn, Wolfgang, Zhao, Jiyong, Alp, Esen E.

Journal:

Physical Review Letters

Year:

2004

Language:

english

File:

PDF, 500 KB

english, 2004