• 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 ... self-consistently. For this, the coupled flux limited electron heat conduction and the non-equilibrium...
  • MOLPRO

  • Referenced in 20 articles [sw06125]
  • treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated ... methods. The recently developed explicitly correlated coupled-cluster 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 electron-photon transport in arbitrary materials and complex...
  • CTF

  • Referenced in 7 articles [sw25687]
  • those required in the Coupled Cluster (CC) electronic structure method to massively-parallel supercomputers...
  • EGSnrc

  • Referenced in 4 articles [sw14160]
  • build Monte Carlo simulations of coupled electron-photon 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 two-electron syste! ms in the adiabatic and coupled-channel approximations...
  • KANTBP

  • Referenced in 18 articles [sw00482]
  • matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach. Nature of problem ... multi-dimensional Schrödinger equation for a two-electron system [5] or a hydrogen atom ... contain potential matrix elements and first-derivative 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 electron-atom and electron-ion collision processes, with options to calculate ... Calculations can be either in LS-coupling or in an intermediate-coupling scheme. The program...
  • PARSEC

  • Referenced in 19 articles [sw22333]
  • initio quantum-mechanical calculations of the electronic structure of matter, within density-functional theory. PARSEC ... confined-system boundary conditions only). Spin-orbit coupling. Non-collinear magnetism...
  • EPW

  • Referenced in 1 article [sw06043]
  • program for calculating the electron-photon coupling using maximally localized Wannier functions EPW makes ... space formulation and combines the Kohn-Sham 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, first-principles electron-phonon and electron-photon couplings, simulation of atomic-scale heat transport ... limited mobility of Cu, Ag and Au, electron transport in a gated 2D device, multi...
  • VASP

  • Referenced in 14 articles [sw19550]
  • projector-augmented-wave 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, time-dependent, coupled neutron-photon-electron Monte Carlo transport code system. MCNP4C...
  • 2DRMP

  • Referenced in 2 articles [sw10283]
  • solving the close-coupling 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 open-source ab initio electronic structure program. The Psi4 program ... density-functional 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 high-performance...
  • QmeQ

  • Referenced in 1 article [sw36800]
  • through quantum dot devices with strong electronelectron 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...