• 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 all-electron scheme...
  • WIEN97

  • Referenced in 10 articles [sw14850]
  • package allows you to perform electronic structure calculations of solids using the full-potential 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 band-structure 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 Full-Potential Linear Muffin-Tin Orbital ... very small basis sets and fast calculations. Compared to LMTO-ASA 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 k-point. 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 band-structure, density of states and Fermi surfaces...
  • Boltztrap

  • Referenced in 1 article [sw01323]
  • BoltzTraP. A code for calculating band-structure 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 electronic-structure calculations of the composition-dependent 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, tight-binding models and ab initio calculations. We apply the method to compute...
  • FHI-gap

  • Referenced in 1 article [sw10804]
  • description of the electronic quasi-particle band structure in crystalline solids. Most of the existing ... ground-state density-functional theory (DFT) calculations. The situation can become more severe in GWGW...
  • Tinie

  • Referenced in 1 article [sw33751]
  • generality of tinie ranges from wide-band approximation calculations to investigating systems subject ... Python 3.6, and its well-documented 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...