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Car–Parrinello molecular dynamics

Known as: CPMD, Car-Parrinello method, Car-Parrinello Molecular Dynamics 
Car–Parrinello molecular dynamics or CPMD refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the… 
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Related topics

Related topics

13 relations
Ab initio quantum chemistry methodsBasis set (chemistry)CP2KComputational chemistry

Broader (2)

Computational physicsDensity functional theory

Papers overview

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2015
2015
Car-Parrinello Molecular Dynamics : Final Project
We simulate a monolayer and bilayer of water between graphene sheets using density functional theory (DFT) and Car-Parrinello… 
2012
2012
Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent Potential Field
We solve the problem of applying an external field in periodic boundary conditions by choosing a sine potential. We present an… 
2010
2010
Understanding Checkpointing Overheads on Massive-Scale Systems: Analysis of the IBM Blue Gene/P System
Providing fault tolerance in high-end petascale systems, consisting of millions of hardware components and complex software… 
2010
2010
CdTe surfaces: Characterizing dynamical processes with first-principles metadynamics
We study dynamical processes at CdTe surfaces using ab initio metadynamics simulations. The c(2×2) to (2×1) transition of the Te… 
2010
2010
GPU implementation of Car-Parrinello molecular dynamics calculations
Submitted for the MAR10 Meeting of The American Physical Society GPU implementation of Car-Parrinello molecular dynamics… 
2010
2010
Performance of HPC Applications over InfiniBand, 10 Gb and 1 Gb Ethernet
: We compare the performance of several applications in the High Performance Computing (HPC) using 4x InfiniBand DDR,10 Gigabit… 
2008
2008
Fine-grained parallelization of the Car - Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer
Important scientific problems can be treated via ab initio-based molecular modeling approaches, wherein atomic forces are derived… 
2007
2007
Radar Sensor Network Design and Optimization for Blind Speed Alleviation
In this paper we propose orthogonal waveforms and equal gain combination algorithm in radar sensor network (RSN) to alleviate… 
2004
2004
Methanol coupling in the zeolite chabazite studied via Car–Parrinello molecular dynamics
We have used Car–Parrinello constrained molecular dynamics to study the coupling of two molecules of methanol in the zeolite… 
2001
2001
Efficient recursion method for inverting an overlap matrix
A new O(N) algorithm based on a recursion method, in which the computational effort is proportional to the number of atoms N, is… 
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