Of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. To determine the electronic ground state, VASP makes use of efficient iterative matrixĭiagonalization techniques, like the residual minimization method with direct inversion The interactionsīetween the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, In VASP, central quantities, like the one-electron orbitals, the electronic chargeĭensity, and the local potential are expressed in plane wave basis sets. Furthermore, Green's functions methods (GW quasiparticles, and ACFDT-RPA)Īnd many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP. That mix the Hartree-Fock approach with density functional theory are implementedĪs well. The Hartree-Fock (HF) approximation, solving the Roothaan equations. Within density functional theory (DFT), solving the Kohn-Sham equations, or within VASP computes an approximate solution to the many-body Schrödinger equation, either Learn how to use the VASP (Vienna Ab initio Simulation Package) licensed software
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