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Matthias Krack
Matthias Krack
Multiscale Materials Modelling Group, Paul Scherrer Institut (PSI)
Verifisert e-postadresse på psi.ch - Startside
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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
55702005
CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ...
The Journal of Chemical Physics 152 (19), 2020
27562020
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
M Krack
Theoretical Chemistry Accounts 114 (1), 145-152, 2005
17252005
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), 2005
5842005
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
5142007
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), 2007
4612007
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
4302004
All-electron ab-initio molecular dynamics
M Krack, M Parrinello
Physical Chemistry Chemical Physics 2 (10), 2105-2112, 2000
2682000
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
2642003
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
2632009
First-principles study of crystalline and amorphousGe2Sb2Te5 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
2172009
An adaptive numerical integrator for molecular integrals
M Krack, AM Köster
The Journal of chemical physics 108 (8), 3226-3234, 1998
1941998
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
1562006
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
1262005
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
1192009
Quickstep: make the atoms dance
M Krack, M Parrinello
High performance computing in chemistry 25, 29-51, 2004
762004
CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles Calculations
WJ Yin, M Krack, B Wen, SY Ma, LM Liu
The journal of physical chemistry letters 6 (13), 2538-2545, 2015
702015
The Effect of Excess Electron and hole on CO2 Adsorption and Activation on Rutile (110) surface
WJ Yin, B Wen, S Bandaru, M Krack, MW Lau, LM Liu
Scientific reports 6 (1), 23298, 2016
662016
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), 2009
622009
First-principles study of nitrogen doping in cubic and amorphousGe2Sb2Te5
S Caravati, D Colleoni, R Mazzarello, TD Kühne, M Krack, M Bernasconi, ...
Journal of Physics: Condensed Matter 23 (26), 265801, 2011
592011
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Artikler 1–20