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CPMD
来源: 作者: 发布时间:2010/3/12 10:11  点击数:5395 次 

  官网:http://www.cpmd.org/

      简介:

      What is CPMD ?

      The CPMD code is a plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. Its first version was developed by Jurg Hutter at IBM Zurich Research Laboratory starting from the original Car-Parrinello codes. During the years many people from diverse organizations contributed to the development of the code and of its pseudopotential library:

      Michele Parrinello, Jurg Hutter, D. Marx, P. Focher, M. Tuckerman, W. Andreoni, A. Curioni, E. Fois, U. Roetlisberger, P. Giannozzi, T. Deutsch, A. Alavi, D. Sebastiani, A. Laio, J. VandeVondele, A. Seitsonen, S. Billeter and others.

      The current version, 3.13, is copyrighted jointly by IBM Corp and by Max Planck Institute, Stuttgart, and is distributed free of charge to non-profit organizations ( see download ). Profit organizations interested at the code should contact us . 

      CPMD runs on many different computer architectures and it is well parallelized (MPI and Mixed MPI/SMP). 

      CPMD main characteristics

      works with norm conserving or ultrasoft pseudopotentials LDA, LSD and the most popular gradient correction schemes; free energy density functional implementation isolated systems and system with periodic boundary conditions; k-points molecular and crystal symmetry wavefunction optimization: direct minimization and diagonalization geometry optimization: local optimization and simulated annealing molecular dynamics: constant energy, constant temperature and constant pressure path integral MD response functions excited states many electronic properties time-dependent DFT (excitations, molecular dynamics in excited states) coarse-grained non-Markovian metadynamics

      CPMD 是一个Car-Parrinello 分子动力学程序包。它也基于平面波赝势框架,支持模守恒和超软两种赝势。CPMD 软件中包括自由能密度泛函、路径积分分子动力学和meta-dynamics 等方法。它可以计算响应函数、激发态和其他许多电子性质。

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