ABINIT
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(only showing first 100 items - show all)- PySCF-NAO
- ComDMFT
- DCore
- DFTK
- Wannier90
- Plato
- CONQUEST
- ONETEP
- BLOPEX
- An ab-initio framework for discovering high-temperature superconductors
- PROFESS
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
- WIEN2k
- Linearized self-consistent quasiparticle GW method: application to semiconductors and simple metals
- HANSO
- SIESTA
- CPMD
- GAUSSIAN
- MOLPRO
- NWChem
- Quantum Espresso
- Libxc
- OCTOPUS
- DFTB+
- Dftatom
- PHON
- Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures
- Treecode-accelerated Green iteration for Kohn-Sham density functional theory
- Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics
- Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
- BigDFT
- Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
- Variational projector augmented-wave method: theoretical analysis and preliminary numerical results
- FFTPACK
- Variational projector augmented-wave method
- Ab initio calculations of thermal radiative properties: the semiconductor GaAs
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- Simulation of fracture in heterogeneous elastic materials with cohesive zone models
- XCrySDen
- Higher-order adaptive finite-element methods for orbital-free density functional theory
- Convergence stability and estimator in orbital free electronic structure calculation on a grid at finite temperature
- Lightspeed
- TraceMIN
- EasyMesh
- S/PHI/nX
- Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
- Numerical stability and efficiency of response property calculations in density functional theory
- ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems
- Exact solutions of nonlinear dynamical equations for large-amplitude atomic vibrations in arbitrary monoatomic chains with fixed ends
- CP2K
- ISOTROPY
- iQIST
- BerkeleyGW
- fhi98PP
- RESCU
- CASTEP
- ClusterES
- Qbox
- ELPA
- Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure
- Numerical solution of the Hartree-Fock equation in multilevel tensor-structured format
- TRIQS
- Kwant
- Spglib
- VASP
- CPMC-Lab
- WannierTools
- PythTB
- Z2pack
- ruamel.yaml
- Bilbao Crystallography Server
- FINDSYM
- GPAW
- FLEUR
- SPARC
- exciting
- Elk
- PARSEC
- CheFSI
- Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
- Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix
- Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure
- wxWidgets
- Inkscape
- SPRKKR
- CRYSTAL
- ELATE
- ElaStic
- Quickstep
- ab-initio
- APE
- Yambo
- AtomPAW
- Pwpaw
- Cucheb
- LqsgwFlapw
- PAW
- DFT-FE
- Dalton
This page was built for software: ABINIT
