Matthias Krack
Matthias Krack
Head of Multiscale Materials Modelling Group, Paul Scherrer Institut (PSI)
Verified email at psi.ch - Homepage
TitleCited byYear
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele, M Krack, F Mohamed, M Parrinello, T Chassaing, ...
Computer Physics Communications 167 (2), 103-128, 2005
27922005
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
M Krack
Theoretical Chemistry Accounts 114 (1-3), 145-152, 2005
8302005
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
J VandeVondele, F Mohamed, M Krack, J Hutter, M Sprik, M Parrinello
The Journal of chemical physics 122 (1), 014515, 2005
4542005
Liquid water from first principles: Investigation of different sampling approaches
IFW Kuo, CJ Mundy, MJ McGrath, JI Siepmann, J VandeVondele, M Sprik, ...
The Journal of Physical Chemistry B 108 (34), 12990-12998, 2004
3622004
Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics
TD Kühne, M Krack, FR Mohamed, M Parrinello
Physical review letters 98 (6), 066401, 2007
3082007
Coexistence of tetrahedral-and octahedral-like sites in amorphous phase change materials
S Caravati, M Bernasconi, TD Kühne, M Krack, M Parrinello
Applied Physics Letters 91 (17), 171906, 2007
2892007
Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics
G Hura, D Russo, RM Glaeser, T Head-Gordon, M Krack, M Parrinello
Physical Chemistry Chemical Physics 5 (10), 1981-1991, 2003
2052003
Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car− Parrinello-like Approach
TD Kühne, M Krack, M Parrinello
Journal of chemical theory and computation 5 (2), 235-241, 2009
1942009
All-electron ab-initio molecular dynamics
M Krack, M Parrinello
Physical Chemistry Chemical Physics 2 (10), 2105-2112, 2000
1662000
An adaptive numerical integrator for molecular integrals
M Krack, AM Köster
The Journal of chemical physics 108 (8), 3226-3234, 1998
1411998
First-principles study of crystalline and amorphous Ge2Sb2Te5 and the effects of stoichiometric defects
S Caravati, M Bernasconi, TD Kühne, M Krack, M Parrinello
Journal of Physics: Condensed Matter 21 (25), 255501, 2009
1382009
First-principles study of crystalline and amorphous Ge2Sb2Te5 and the effects of stoichiometric defects
S Caravati, M Bernasconi, TD Kühne, M Krack, M Parrinello
Journal of Physics: Condensed Matter 21 (25), 255501, 2009
1382009
Simulating fluid-phase equilibria of water from first principles
MJ McGrath, JI Siepmann, IFW Kuo, CJ Mundy, J VandeVondele, J Hutter, ...
The Journal of Physical Chemistry A 110 (2), 640-646, 2006
1322006
Isobaric–Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions
MJ McGrath, JI Siepmann, IFW Kuo, CJ Mundy, J VandeVondele, J Hutter, ...
ChemPhysChem 6 (9), 1894-1901, 2005
1032005
Unravelling the mechanism of pressure induced amorphization of phase change materials
S Caravati, M Bernasconi, TD Kühne, M Krack, M Parrinello
Physical review letters 102 (20), 205502, 2009
932009
Quickstep: make the atoms dance
M Krack, M Parrinello
High performance computing in chemistry 25, 29, 2004
502004
Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt
LM Liu, M Krack, A Michaelides
The Journal of chemical physics 130 (23), 234702, 2009
492009
Density oscillations in a nanoscale water film on salt: Insight from ab initio molecular dynamics
L Liu, M Krack, A Michaelides
Journal of the American Chemical Society 130 (27), 8572-8573, 2008
452008
Ab initio x-ray scattering of liquid water
M Krack, A Gambirasio, M Parrinello
The Journal of chemical physics 117 (20), 9409-9412, 2002
432002
First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5
S Caravati, D Colleoni, R Mazzarello, TD Kühne, M Krack, M Bernasconi, ...
Journal of Physics: Condensed Matter 23 (26), 265801, 2011
412011
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