• GAMESS

  • Referenced in 38 articles [sw03002]
  • orbit coupling options. The Fragment Molecular Orbital method permits use of many of these sophisticated ... VSCF, or with explicit treatment of nuclear orbitals by the NEO code...
  • WIEN2k

  • Referenced in 43 articles [sw04975]
  • augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes...
  • MOLGEN

  • Referenced in 26 articles [sw00586]
  • groups operating on sets, new methods for colouring orbits and determining automorphism groups are presented ... MOLGEN).par The algorithm relies on algebraic methods rather than combinatorial considerations and allows...
  • ORBIT

  • Referenced in 35 articles [sw20552]
  • employed. The RBF models considered often allow ORBIT to interpolate nonlinear functions using fewer function ... conditional positive definiteness yields a natural method for adding additional points. We present numerical results ... test problems to motivate the use of ORBIT when only a relatively small number...
  • Lorenz-Database

  • Referenced in 5 articles [sw14477]
  • provides the initial conditions of all periodic orbits of the Lorenz model up to multiplicity ... their existence via computer-assisted proofs methods. The orbits are computed using high-precision arithmetic...
  • PEACH

  • Referenced in 4 articles [sw10227]
  • program for the fragment molecular orbital (FMO) method [K. Kitaura et al., Chem. Phys. Lett...
  • HULLAC

  • Referenced in 3 articles [sw20581]
  • both bound and free orbitals, the factorization–interpolation method applied in the derivation of collisional ... calculating the continuum orbitals and the NJGRAF graphical method used in the calculation...
  • PROFESS

  • Referenced in 6 articles [sw04202]
  • calculations Orbital-free density functional theory (OFDFT) is a first principles quantum mechanics method ... with respect to the electron density. No orbitals are used in the evaluation ... method scales nearly linearly with the size of the system. The PRinceton Orbital-Free Electronic...
  • ELSI

  • Referenced in 3 articles [sw29868]
  • many other fields. ELSI focuses on methods that solve or circumvent the Kohn-Sham eigenvalue ... ELPA (massively parallel dense eigensolvers); libOMM (orbital minimization method); PEXSI (pole expansion and selected inversion...
  • ABINIT-MP

  • Referenced in 3 articles [sw10528]
  • program for the fragment molecular orbital (FMO) method [{it K. Kitaura} et al., Chem. Phys...
  • SMEAGOL

  • Referenced in 6 articles [sw33755]
  • electronics in atomically generated orbital landscapes. Ab initio computational methods for electronic transport in nanoscaled...
  • POMULT

  • Referenced in 8 articles [sw00725]
  • locating periodic orbits and equilibrium points in Hamiltonian systems. The method is based...
  • VASP

  • Referenced in 14 articles [sw19550]
  • implemented as well. Furthermore, Green’s functions methods (GW quasiparticles, and ACFDT-RPA) and many ... VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local ... ultrasoft pseudopotentials, or the projector-augmented-wave method. To determine the electronic groundstate, VASP makes...
  • REL4D

  • Referenced in 1 article [sw24378]
  • relativistic ab initio molecular orbital (MO) methods is reviewed. Emphasis is placed on efficient computational...
  • ADMC++

  • Referenced in 2 articles [sw07460]
  • algebraic equations and parameter estimation methods for fitting these orbits to data. These techniques make...
  • FHI-gap

  • Referenced in 1 article [sw10804]
  • valence electrons are treated explicitly. The pseudopotential method can be problematic for systems with localized ... potential linearized augmented planewave plus local orbital (LAPW) method. The FHI-gap code can handle...
  • UPOsHam

  • Referenced in 2 articles [sw32805]
  • Python package for computing unstable periodic orbits in two-degree-of-freedom Hamiltonian systems. This ... collection of three methods for computing unstable periodic orbits in Hamiltonian systems that model...
  • Taylor-Chirikov map

  • Referenced in 4 articles [sw11186]
  • periodic orbits of these maps, particularly in the presence of large nonlinearities. Solution method ... Newton algorithm is used to calculate the orbits. Good initial conditions for the Newton scheme...
  • MONOiD

  • Referenced in 4 articles [sw08361]
  • more efficient methods than those available in the GAP library for computing orbits, calculating Green ... MONOID has been loaded many of these methods are automatically used in preference to those...
  • STOP

  • Referenced in 6 articles [sw07849]
  • orbitals is presented. This package, called STOP, uses the one-center two-range expansion method ... first time over a Slater-type orbital basis. © 1996 John Wiley & Sons...