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分子和固体的电子结构计算和分子动力模拟软件SIESTA介绍
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What is Siesta?Siesta (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. DescriptionIts main characteristics are: It uses the standard Kohn-Sham selfconsistent density functional method in the local density (LDA-LSD) or generalized gradient (GGA) approximations. Uses norm-conserving pseudopotentials in its fully nonlocal (Kleinman-Bylander) form. The basis set is a very general and flexible linear combination of numerical atomic orbitals (LCAO). It allows arbitrary angular momenta, multiple-zeta, polarized and off-site orbitals. Projects the electron wavefunctions and density onto a real-space grid in order to calculate the Hartree and exchange-correlation potentials and their matrix elements. Besides the standard Rayleigh-Ritz eigenstate method, it allows the use of localized linear combinations of the occupied orbitals (valence-bond or Wannier-like functions), making the computer time and memory scale linearly with the number of atoms. Simulations with several hundred atoms are feasible with modest workstations. It is written in Fortran90. In particular, memory is allocated dynamically, so there is no need to recompile the program when the problem size changes. It may be compiled for serial or parallel execution (under MPI). (Note: This feature might not be available in all distributions) It routinely provides: Total and partial energies. Atomic forces. Stress tensor. Electric dipole moment. Atomic, orbital and bond populations (Mulliken). Electron density. And also (though not all options are compatible): Geometry relaxation, fixed or variable cell. Constant-temperature molecular dynamics (Nose thermostat). Variable cell dynamics (Parrinello-Rahman). Spin polarized calculations (collinear or not). k-sampling of the Brillouin zone. Local and orbital-projected density of states. Band structure. DocumentationManuals on-line 开源程序，可到以下地址申请http://www.uam.es/departamentos/ciencias/fismateriac/siesta/ |
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