![]() ![]() A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave and all-electron methods. SIESTA's efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms): SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. Phonopy: an open source package for phonon calculations at harmonic and quasi-harmonic levels ( Phonopy website ) VASPKIT: a postprocessing tool for VASP code. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. ![]() Vienna Ab initio Simulation Package (VASP): The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modeling e.g.
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