
Quantum Espresso
 Referenced in 50 articles
[sw06129]
 integrated suite of computer codes for electronicstructure calculations and materials modeling, based on density ... opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available ... researchers active in the field of electronicstructure calculations are encouraged to participate...

WIEN2k
 Referenced in 43 articles
[sw04975]
 program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory ... accurate schemes for band structure calculations. WIEN2k is an allelectron scheme including relativistic effects...

KSSOLV
 Referenced in 34 articles
[sw06806]
 These types of problems arise in electronic structure calculations, which are nowadays essential for studying...

SelInv
 Referenced in 30 articles
[sw13937]
 SelInv can be used in electronic structure calculations...

MOLPRO
 Referenced in 23 articles
[sw06125]
 initio programs for molecular electronic structure calculations, designed and maintained by H.J. Werner ... accurate computations, with extensive treatment of the electron correlation problem through the multiconfigurationreference...

SIESTA
 Referenced in 23 articles
[sw05949]
 computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations ... wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other ... electron methods.The possibility of treating large systems with some firstprinciples electronicstructure methods...

VASP
 Referenced in 16 articles
[sw19550]
 atomic scale materials modelling, e.g. electronic structure calculations and quantummechanical molecular dynamics, from first ... VASP, central quantities, like the oneelectron orbitals, the electronic charge density, and the local...

fhi98PP
 Referenced in 11 articles
[sw17871]
 initio pseudopotentials for electronic structure calculations of polyatomic systems using densityfunctional theory...

GPAW
 Referenced in 7 articles
[sw22161]
 GPAW  massively parallel electronic structure calculations with pythonbased software. Electronic structure calculations ... used this approach in implementing an electronic structure simulation software GPAW using the combination...

WIEN97
 Referenced in 10 articles
[sw14850]
 program package allows you to perform electronic structure calculations of solids using the fullpotential ... most accurate schemes for band structure calculations. It is based on density functional theory ... gradient approximation (GGA). It is an allelectron scheme including relativistic effects...

MIKA
 Referenced in 6 articles
[sw08891]
 MIKA: Multigridbased program package for electronic structure calculations. A general realspace multigridbased ... stateoftheart electronic structure calculations is described. The most important part ... multiple geometries. We show examples from electronic structure calculations employing nonlocal pseudopotentials and/or the jellium...

PARSEC
 Referenced in 19 articles
[sw22333]
 initio quantummechanical calculations of the electronic structure of matter, within densityfunctional theory. PARSEC ... finitedifference approach is used for the calculation of spatial derivatives. Owing to the sparsity...

BigDFT
 Referenced in 6 articles
[sw10171]
 Daubechies wavelets for high performance electronic structure calculations: the BigDFT project. In this contribution ... performances and an excellent efficiency for parallel calculations. BigDFT code operation are also wellsuited ... interest not only for expert in electronic structure calculations, but may also provide feedback...

Qbox
 Referenced in 8 articles
[sw18318]
 planewave, pseudopotential method for electronic structure calculations. It is built upon welloptimized parallel...

AtomPAW
 Referenced in 5 articles
[sw26736]
 projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atomcentered ... functions which are needed for performing electronic structure calculations based on the Projector Augmented Wave ... user inputs the atomic number, the electronic configuration, a choice of basis functions...

DGDFT
 Referenced in 7 articles
[sw41922]
 Method for Large Scale Density Functional Theory Calculations. We describe a massively parallel implementation ... largescale KohnSham DFT based electronic structure calculations. The DGDFT method uses adaptive local ... selected inversion (PEXSI) technique to compute electron density, energy and atomic forces, we can make ... used to study the electronic structure of twodimensional (2D) phosphorene systems with...

TURBOMOLE
 Referenced in 7 articles
[sw06652]
 TURBOMOLE  Program Package for ab initio Electronic Structure Calculations. TURBOMOLE is a quantum chemical program...

QMCPACK
 Referenced in 7 articles
[sw12953]
 simulation code. Its main applications are electronic structure calculations of molecular, quasi2D and solid...

CheFSI
 Referenced in 13 articles
[sw22461]
 density functional theory} (DFT) calculations for the electronic structure problem require a solution ... usually the most expensive part in DFT calculations. Sparse iterative diagonalization methods that compute explicit...

CRYSCOR
 Referenced in 5 articles
[sw20310]
 systems. CRYSCOR is a program performing electronic structure calculations for 1D, 2D and 3Dperiodic ... techniques, e.g. in the MOLPRO package. TwoElectron integrals are efficiently calculated using the density...