
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 planewave ((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...

LorenzDatabase
 Referenced in 5 articles
[sw14477]
 provides the initial conditions of all periodic orbits of the Lorenz model up to multiplicity ... their existence via computerassisted proofs methods. The orbits are computed using highprecision 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 Orbitalfree 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 OrbitalFree Electronic...

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

ABINITMP
 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 ACFDTRPA) and many ... VASP, central quantities, like the oneelectron orbitals, the electronic charge density, and the local ... ultrasoft pseudopotentials, or the projectoraugmentedwave 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...

FHIgap
 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 FHIgap code can handle...

UPOsHam
 Referenced in 2 articles
[sw32805]
 Python package for computing unstable periodic orbits in twodegreeoffreedom Hamiltonian systems. This ... collection of three methods for computing unstable periodic orbits in Hamiltonian systems that model...

TaylorChirikov 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 onecenter tworange expansion method ... first time over a Slatertype orbital basis. © 1996 John Wiley & Sons...