• EigenKernel

  • Referenced in 3 articles [sw29866]
  • generalized eigenvalue solvers or large-scale electronic state calculation to attain high scalability and usability...
  • MIKA

  • Referenced in 6 articles [sw08891]
  • MIKA: Multigrid-based program package for electronic structure calculations. A general real-space multigrid-based ... equations appearing in the state-of-the-art electronic structure calculations is described. The most ... multiple geometries. We show examples from electronic structure calculations employing nonlocal pseudopotentials and/or the jellium ... also applied for the calculation of positron states in solids. © 2002 Wiley Periodicals...
  • Sturmian

  • Referenced in 14 articles [sw07530]
  • calculation of large numbers of excited states of few-electron atoms and ions. Using...
  • Wannier90

  • Referenced in 13 articles [sw01010]
  • calculation to obtain the Bloch states. Therefore, it may be interfaced straightforwardly to any electronic ... exploited to compute band-structure, density of states and Fermi surfaces at modest computational cost ... analysis of chemical bonding in real space; calculation of dielectric properties via the modern theory...
  • mcci

  • Referenced in 1 article [sw12215]
  • generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots ... convergence on excited states is possible with the program. The program calculates energy matrix elements ... currently being investigated, and the electronic states for simplified models of quantum dots are also ... electronic applications. Treatment of spin states is exact within the program allowing for calculation...
  • QMCPACK

  • Referenced in 7 articles [sw12953]
  • applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte...
  • PyBEST

  • Referenced in 1 article [sw35712]
  • electronic structure calculations at the interface between chemistry and physics using unique electronic structure methods ... models for ground- and excited-states electronic structure calculations as well as the quantum entanglement...
  • PEKERIS

  • Referenced in 3 articles [sw11427]
  • Leib Pekeris’ seminal calculations of the ground state energies of two electron atoms...
  • BADGER

  • Referenced in 1 article [sw35427]
  • state library. The BADGER equation of state library was developed to enable inertial confinement fusion ... individual electron accounting model. Ion equation of state data can be calculated using an ideal ... scaled binding energies. Electron equation of state data can be calculated via the ideal...
  • BerkeleyGW

  • Referenced in 8 articles [sw17734]
  • massively parallel computer package for the calculation of the quasiparticle and optical properties of materials ... massively parallel computational package for electron excited-state properties that is based on the many...
  • Pescan

  • Referenced in 1 article [sw20134]
  • used for nonselfconsistent calculations of electron and hole states of large (a few thousands ... spin-orbit interactions are included. The code calculates the interior eigenstates of a nanosystem with...
  • Dirac++

  • Referenced in 17 articles [sw37208]
  • implementation of the split-operator method for calculating the time-evolution of Dirac wave functions ... allows to study the dynamics of electronic Dirac wave packets under the influence ... user. The latter option includes Dirac bound state wave functions. The code itself contains ... constructing such wave functions for a single-electron ion. With the help of self-adaptive...
  • OptaDOS

  • Referenced in 2 articles [sw16785]
  • obtaining density of states, core-level and optical spectra from electronic structure codes. We present ... OptaDOS, a program for calculating core-electron and low-loss electron energy loss spectra (EELS ... total-, projected- and joint-density of electronic states (DOS) from single-particle eigenenergies and dipole ... spectra can be aided by first principles calculations. The spectra are generated from the eigenenergies...
  • PCR

  • Referenced in 1 article [sw10797]
  • designed to calculate the electron wave functions, transverse electron states in the planar continuum potential...
  • WHIZARD

  • Referenced in 18 articles [sw17837]
  • well. The program is able to calculate numerically stable signal and background cross sections ... processes with up to eight final-state particles; more particles are possible. For more particles ... both the initial and final states. Final-state quark or lepton flavors can be summed ... CIRCE) and ISR spectra are included for electrons and photons. The events can be written...
  • PROFESS

  • Referenced in 6 articles [sw04202]
  • program for orbital-free density functional theory calculations Orbital-free density functional theory (OFDFT ... ground-state energy of a system by variationally minimizing with respect to the electron density...
  • transiesta

  • Referenced in 8 articles [sw33754]
  • initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms ... electrons, and linear combination of finite-range numerical atomic orbitals to describe the valence states ... more transparent scheme involving the scattering states. As an illustration, the method is applied ... results to earlier ab initio DFT calculations or experiments, and we point out differences between...
  • FHI-gap

  • Referenced in 1 article [sw10804]
  • electrons, even for ground-state density-functional theory (DFT) calculations. The situation can become more ... severe in GWGW calculations, because pseudo-wavefunctions are used in the computation of the self ... present the package FHI-gap, an all-electron GWGW implementation based on the full-potential ... code can handle core, semicore, and valence states on the same footing, which allows...
  • YFSWW3

  • Referenced in 11 articles [sw06045]
  • pair production and decay in electron-positron collisions. It includes O(α) electroweak radiative corrections ... stage together with the O(α3) initial-state-radiation (ISR) corrections in the leading-logarithmic ... semi-analytical code KorWan for the calculations of the differential and total cross-sections...
  • TROVE

  • Referenced in 2 articles [sw22285]
  • calculations of rovibrational energies for general polyatomic molecules of arbitrary structure in isolated electronic states ... this case, the variational calculations employ a numerical finite basis representation for the large-amplitude...