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CP2K

CP2K is a freely available (GPL) program, written in Fortran 2003, to perform atomistic and molecular simulations of solid state, liquid, molecular… 
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AbaloneAscalaph DesignerAustin Model 1Car–Parrinello molecular dynamics

Papers overview

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2016
2016
Computational Modelling of Oxygen Defects and Interfaces in Monoclinic HfO2
Hafnia (HfO2) is of particular interest for microelectronics applications. It is currently used as a high-k insulating dielectric… 
2015
2015
Kinetic study of coordinative chain transfer polymerization of ethylene by neodymium metallocene catalysts
........................................................................................................................................... III RESUMO ................................................................................................................................................. V ACKNOWLEDGMENTS ....................................................................................................................... VII TABLE OF CONTENTS ......................................................................................................................... IX LIST OF FIGURES ................................................................................................................................. XI LIST OF TABLES .................................................................................................................................XIV LIST OF ACRONYMS ..........................................................................................................................XVI LIST OF SYMBOLS ............................................................................................................................XVII 
2015
2015
Enabling DFT Simulations of Large Metallic Systems by Integrating the PEXSI Method into CP2K
The pole expansion and selected inversion (PEXSI) method, accessible as a software library, was made available for use within the… 
2014
2014
Ab initio simulation of particle momentum distributions in high-pressure water
Applying pressure to water reduces the average oxygen-oxygen distance, and facilitates the delocalisation of protons along the… 
2014
2014
Dynamic Load Balancing in CP2K
CP2K is a widely used atomistic simulation package. Unlike other similar packages, CP2K uses the Quickstep algorithm for… 
2012
2012
Atomistic simulations of bonding, thermodynamics, and surface passivation in nanoscale solid propellant materials
Atomistic Simulations of Bonding, Thermodynamics, and Surface Passivation in Nanoscale Solid Propellant Materials. (August 2012… 
2010
2010
ui-PERIODIC EXT OVER THE STEENROD ALGEBRA
For a large family of modules M over the mod 2 Steenrod algebra A, Ext^((M, Z2) is periodic for t < 4s with respect to operators… 
2009
2009
Improving the performance of CP 2 K on HECToR A dCSE Project
This report presents the results of a HECToR dCSE project to improve the performance of CP2K, a freely available and popular… 
2007
2007
UCRL-JRNL-227048 X-ray scattering intensities of water at extreme pressure and temperature
We have calculated the coherent x-ray scattering intensity of several phases of water at 1500 and 2000 K under high pressure… 
1979
1979
The homology 3-spheres with involutions
Let I be a homology 3-sphere which supports an orientation reversing involution. Then ,u(:) = 0. In this paper we study the…