
MCTDH
 Referenced in 32 articles
[sw14837]
 system evolving on one or several coupled electronic potential energy surfaces. MCTDH by its very...

TRHD
 Referenced in 9 articles
[sw16786]
 thermal relaxation between the electrons and ions and the coupling between the radiation and matter ... selfconsistently. For this, the coupled flux limited electron heat conduction and the nonequilibrium...

MOLPRO
 Referenced in 20 articles
[sw06125]
 treatment of the electron correlation problem through the multiconfigurationreference CI, coupled cluster and associated ... methods. The recently developed explicitly correlated coupledcluster methods yield CCSD(T) results with near ... orders of magnitude. Using local electron correlation methods, which significantly reduce the increase...

PENELOPE
 Referenced in 5 articles
[sw01142]
 PENELOPE performs Monte Carlo simulation of coupled electronphoton transport in arbitrary materials and complex...

CTF
 Referenced in 7 articles
[sw25687]
 those required in the Coupled Cluster (CC) electronic structure method to massivelyparallel supercomputers...

EGSnrc
 Referenced in 4 articles
[sw14160]
 build Monte Carlo simulations of coupled electronphoton transport, for particle energies ranging from...

ASYMPT
 Referenced in 10 articles
[sw00053]
 relevant corrections to matrix elements of potential coupling. The asymptotic potentials obtained can be used ... functions of twoelectron syste! ms in the adiabatic and coupledchannel approximations...

KANTBP
 Referenced in 18 articles
[sw00482]
 matrix and radial wave functions in the coupledchannel hyperspherical adiabatic approach. Nature of problem ... multidimensional Schrödinger equation for a twoelectron system [5] or a hydrogen atom ... contain potential matrix elements and firstderivative coupling terms. The purpose of this paper...

PyCDFT
 Referenced in 1 article
[sw33370]
 benchmark its accuracy by computing the electronic coupling between diabatic states...

RMATRX1
 Referenced in 11 articles
[sw17818]
 matrix method to calculate electronatom and electronion collision processes, with options to calculate ... Calculations can be either in LScoupling or in an intermediatecoupling scheme. The program...

PARSEC
 Referenced in 19 articles
[sw22333]
 initio quantummechanical calculations of the electronic structure of matter, within densityfunctional theory. PARSEC ... confinedsystem boundary conditions only). Spinorbit coupling. Noncollinear magnetism...

EPW
 Referenced in 1 article
[sw06043]
 program for calculating the electronphoton coupling using maximally localized Wannier functions EPW makes ... space formulation and combines the KohnSham electronic eigenstates and the vibrational eigenmodes provided...

PTSIM
 Referenced in 1 article
[sw37437]
 computer code package for Monte Carlo photon  electron transport simulation. A computer code package (PTSIM ... flexible system for simulation of coupled photon, electron transport, facilitating development of efficient simulation applications...

QuantumATK
 Referenced in 1 article
[sw37718]
 calculations, firstprinciples electronphonon and electronphoton couplings, simulation of atomicscale heat transport ... limited mobility of Cu, Ag and Au, electron transport in a gated 2D device, multi...

VASP
 Referenced in 14 articles
[sw19550]
 projectoraugmentedwave method. To determine the electronic groundstate, VASP makes use of efficient iterative ... DIIS) or blocked Davidson algorithms. These are coupled to highly efficient Broyden and Pulay density...

MCNP4C
 Referenced in 2 articles
[sw11637]
 energy, generalized geometry, timedependent, coupled neutronphotonelectron Monte Carlo transport code system. MCNP4C...

2DRMP
 Referenced in 2 articles
[sw10283]
 solving the closecoupling equations that arise in electron and photon collisions with atoms, ions...

GKW
 Referenced in 3 articles
[sw10271]
 limit: kinetic electrons, electromagnetic effects, collisions, full general geometry with a coupling...

Psi4
 Referenced in 5 articles
[sw16552]
 Psi4: An opensource ab initio electronic structure program. The Psi4 program ... densityfunctional theory to configuration interaction and coupled cluster. The program is written entirely ... efficiency computations of both standard and emerging electronic structure methods on conventional and highperformance...

QmeQ
 Referenced in 1 article
[sw36800]
 through quantum dot devices with strong electron–electron interactions using various approximate master equation approaches ... leads which are tunnel coupled to the quantum dots. The electronic structures of the quantum ... perturbatively to lowest order in the tunneling couplings, the possible approaches are Pauli (classical), first...