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Materials Science Applications


VASP is a plane wave ab initio code for quantum mechanical molecular dynamics. It is highly scalable and shows very good parallel performance for a variety of chemical and materials science calculations. VASP is available to NERSC users who already have a VASP license. Read More »

Quantum ESPRESSO/PWscf

Quantum Espresso is an integrated suite of computer codes for electronic structure calculations and materials modeling at the nanoscale. It builds on the electronic structure codes PWscf, PHONON, CP90, FPMD, and Wannier. It is based on density-functional theory, plane waves, and pseudopotentials. Read More »


LAMMPS is a large scale classical molecular dynamics code. Read More »


SIESTA is an O(N) DFT code for electronic structure calculations and ab initio molecular dynamics simulations for molecules and solids. It uses norm-conserving pseudopotentials and linear combination of numerical atomic orbitals (LCAO) basis set. Read More »


ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. Read More »


WIEN2k performs electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. Wien2k was developed at the Institute for Materials Chemistry at the Technical University, Vienna. Read More »


Qbox is a C++/MPI scalable parallel implementation of first-principles molecular dynamics (FPMD) based on the plane-wave, pseudopotential formalism. Qbox is designed to run on large parallel computers. Read More »


CPMD is a plane wave/pseudopotential DFT code for ab-initio molecular dynamics simulations. Read More »


CP2K performs atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials. Read More »


PARATEC is a parallel, plane-wave basis, density functional theory (DFT) code developed at Berkeley. PARATEC is one of the DFT packages supported by the BerkeleyGW code. PARATEC supports many traditional DFT features and exchange-correlation functionals. PARATEC uses norm-conserving pseudopotentials that can be generated with the FHI pseudopotential program. Read More »


Wannier90 computes maximally-localised Wannier functions (MLWF) following the method of Marzari and Vanderbilt (MV). It can be used in conjunction with Abinit, Quantum ESPRESSO, PARATEC and BerkeleyGW to computer Wannier functions and a k-point interpolation of various quantities. Read More »


  Description The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle properties and the optical responses of a large variety of materials from bulk periodic crystals to nanostructures such as slabs, wires and molecules. The package takes as input the mean-field results from various electronic structure codes such as the Kohn-Sham DFT eigenvalues and eigenvectors computed with PARATEC, Quantum ESPRESSO, SIESTA,Octopus, or TBPW (aka EPM). How to Access… Read More »