Calculation of absolute Raman scattering cross‐sections using vibrational self‐consistent field/vibrational configuration interaction wave functions
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26951
Abstract: In the present study, the differential scattering cross‐sections, depolarization ratios and Raman shifts of small molecular systems are obtained from configuration iteration wave functions of vibrational self‐consistent field (VSCF) states. The transition polarizabilities were modeled… read more here.
Keywords: scattering cross; configuration; vibrational self; wave functions ... See more keywords
Nuclei with Up to $$\varvec{A=6}$$ Nucleons with Artificial Neural Network Wave Functions
Sign Up to like & getrecommendations! Published in 2021 at "Few-Body Systems"
DOI: 10.1007/s00601-021-01706-0
Abstract: The ground-breaking works of Weinberg have opened the way to calculations of atomic nuclei that are based on systematically improvable Hamiltonians. Solving the associated many-body Schrödinger equation involves non-trivial difficulties, due to the non-perturbative nature… read more here.
Keywords: division; wave functions; mail; physics ... See more keywords
Methylenecyclopropene: local vision of the first 1B2 excited state
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-016-3191-x
Abstract: AbstractThe 1A1 ground and the first 1B2 excited states of the methylenecyclopropene (triafulvene) are described by localized wave functions, based on 20 structures valence bond structures. The results are compared to CASSCF(4,4) calculations for both… read more here.
Keywords: state; excited state; trust factor; first 1b2 ... See more keywords
Double charge exchange in ion–atom collisions using distorted wave theories with two-electron continuum intermediate states in one or both scattering channels
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Mathematical Chemistry"
DOI: 10.1007/s10910-018-0967-5
Abstract: A general quantum-mechanical formalism is reviewed for double electron capture from heliumlike atomic systems by fast nuclei. The development is carried out with and without the distorted wave theory by fulfilling the correct boundary conditions.… read more here.
Keywords: distorted wave; continuum intermediate; continuum; wave functions ... See more keywords
Artificial nodes in the H2+ wave functions expanded using Gaussian-type orbitals or Laguerre-type orbitals
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.01.014
Abstract: Abstract In Hartree-Fock calculations for atoms and molecules, multicenter-expansion methods are commonly used, especially those based on linear combinations of atomic orbitals (LCAO) using Gaussian-type orbitals (GTOs) or Slater-type orbitals (STOs). Artificial nodes, which are… read more here.
Keywords: type orbitals; using gaussian; wave functions; artificial nodes ... See more keywords
Wave functions for quantum integrable particle systems via partial confluences of multivariate hypergeometric functions
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Differential Equations"
DOI: 10.1016/j.jde.2019.10.033
Abstract: Abstract Starting from the hyperoctahedral multivariate hypergeometric function of Heckman and Opdam (associated with the B C n root system), we arrive—via partial confluent limits in the sense of Oshima and Shimeno—at solutions of the… read more here.
Keywords: multivariate hypergeometric; wave functions; quantum integrable; via partial ... See more keywords
Emergence of quasiperiodic quantum wave functions in Hausdorff dimensional crystals and improved intrinsic Carrier concentrations
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2018.12.025
Abstract: Abstract In this study, we analyze periodic crystal lattices characterized by spatial Hausdorff dimensions. We demonstrate the emergence of quasiperiodic wave functions for a very large unit cell where the crystals may correspond to quasicrystals.… read more here.
Keywords: emergence quasiperiodic; wave functions; carrier concentrations; intrinsic carrier ... See more keywords
Robust signal recovery using the prolate spherical wave functions and maximum correntropy criterion
Sign Up to like & getrecommendations! Published in 2018 at "Mechanical Systems and Signal Processing"
DOI: 10.1016/j.ymssp.2017.10.025
Abstract: Abstract Signal recovery is one of the most important problem in signal processing. This paper proposes a novel signal recovery method based on prolate spherical wave functions (PSWFs). PSWFs are a kind of special functions,… read more here.
Keywords: recovery; criterion; wave functions; spherical wave ... See more keywords
GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00266
Abstract: GronOR is a program package for nonorthogonal configuration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in… read more here.
Keywords: molecular fragment; fragment wave; configuration interaction; nonorthogonal configuration ... See more keywords
Benchmark of Dynamic Electron Correlation Models for Seniority-Zero Wave Functions and Their Application to Thermochemistry.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b01134
Abstract: Wave functions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in bond-dissociation processes and transition-metal and actinide chemistry. To reach spectroscopic accuracy, however, the missing dynamic electron… read more here.
Keywords: dynamic electron; electron correlation; correlation; reference ... See more keywords
Practical theoretical expressions for ions embedded in Debye and quantum plasmas
Sign Up to like & getrecommendations! Published in 2019 at "Physics of Plasmas"
DOI: 10.1063/1.5115352
Abstract: An accurate theoretical expression is proposed for the atomic structure under external confinement. The analysis is based on the tensor expression for the Breit-Pauli Hamiltonian in which the Racah wave functions are expanded in terms… read more here.
Keywords: body darwin; darwin correction; interaction correction; correction ... See more keywords