
WIEN2k
 Referenced in 44 articles
[sw04975]
 package WIEN2k allows to perform electronic structure calculations of solids using density functional theory ... among the most accurate schemes for band structure calculations. WIEN2k is an allelectron scheme...

WIEN97
 Referenced in 10 articles
[sw14850]
 package allows you to perform electronic structure calculations of solids using the fullpotential linearized ... among the most accurate schemes for band structure calculations. It is based on density functional...

MULTEM 2
 Referenced in 5 articles
[sw02222]
 program for transmission and bandstructure calculations of photonic crystals. We present a new version ... program for the calculation of the frequency band structure of an infinite photonic crystal...

ASE
 Referenced in 18 articles
[sw30602]
 structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations...

RSPt
 Referenced in 1 article
[sw07550]
 Source project and a code for band structure calculations. RSPt (Relativistic Spin Polarised (test ... used to calculate the band structure and total energy for all elements, and combinations thereof ... over a wide range of volumes and structures. The FullPotential Linear MuffinTin Orbital ... very small basis sets and fast calculations. Compared to LMTOASA there are no restrictions...

Semigroups
 Referenced in 32 articles
[sw11877]
 matrix semigroups, free inverse semigroups, and free bands. Semigroups contains more efficient methods than those ... semigroups, monoids, and inverse semigroup, calculating their Green’s structure, ideals, size, elements, group...

Wannier90
 Referenced in 13 articles
[sw01010]
 matrices that describe rotations of the Bloch bands at each kpoint. As a result ... basis set used in the underlying calculation to obtain the Bloch states. Therefore ... interfaced straightforwardly to any electronic structure code. The locality ... MLWF can be exploited to compute bandstructure, density of states and Fermi surfaces...

Boltztrap
 Referenced in 1 article
[sw01323]
 BoltzTraP. A code for calculating bandstructure dependent quantities. A program for calculating the semi ... smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary...

CUBGCV
 Referenced in 8 articles
[sw04346]
 recently developed algorithm for fast O(n) calculation of a cubic smoothing spline fitted ... nonuniformly weighted. The algorithm exploits the banded structure of the matrices associated with the cubic ... problem. Bayesian point error estimates are also calculated in O(n) operations...

PyProcar
 Referenced in 1 article
[sw37661]
 processing of the electronic structure data coming from DFT calculations. PyProcar provides ... point in the considered mesh, every energy band and every atom. PyProcar is capable ... including plotting plain and spin/atom/orbital projected band structures and Fermi surfaces both ... super cell, comparing band structures from multiple DFT calculations, plotting partial density of states...

QuantumATK
 Referenced in 1 article
[sw37718]
 electric field, and electronicstructure calculations of the compositiondependent band gap of SiGe alloys...

GTPack
 Referenced in 2 articles
[sw18755]
 photonic band structure code MPB. Basic functionality: install point and space groups; calculate multiplication tables...

IFermi
 Referenced in 1 article
[sw37714]
 band structures. Projection of arbitrary properties onto Fermi surfaces and Fermi slices. Tools to calculate...

Fidimag
 Referenced in 2 articles
[sw27243]
 calculating energy barriers in the magnetisation through variants of the nudged elastic band method. This ... creating a simple code structure that can be readily installed, tested, and extended. An agile ... simulation and analysis configuration scripts. Computationally costly calculations are written in C and exposed...

ppp_bulk.x
 Referenced in 1 article
[sw10440]
 technique at several k points. The band structure and the corresponding Bloch orbitals thus obtained ... used to perform a variety of calculations such as the density of states, linear optical...

Z2pack
 Referenced in 4 articles
[sw20875]
 established band structure topology as a fundamental material property. Consequently, identifying band topologies has become ... large set of the possible band topologies. The method is based on tracking hybrid Wannier ... models, tightbinding models and ab initio calculations. We apply the method to compute...

FHIgap
 Referenced in 1 article
[sw10804]
 description of the electronic quasiparticle band structure in crystalline solids. Most of the existing ... groundstate densityfunctional theory (DFT) calculations. The situation can become more severe in GWGW...

Tinie
 Referenced in 1 article
[sw33751]
 generality of tinie ranges from wideband approximation calculations to investigating systems subject ... Python 3.6, and its welldocumented modular structure is designed with an intent to create...

TensorMol
 Referenced in 1 article
[sw40930]
 dynamics, Monte Carlo, and nudged elastic band calculations. We describe the robustness and speed ... protein. Our comparisons with electronic structure theory and experimental data demonstrate that neural network molecular...

ANSYS
 Referenced in 713 articles
[sw00044]
 ANSYS offers a comprehensive software suite that spans...