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    Polish Quantum Chemistry from Kolos to Now

    Polish Quantum Chemistry from Kolos to Now

    - Volume 87

    Forfatter: info mangler
    Bog
    • Format
    • Bog, hardback
    • Engelsk

    Beskrivelse

    Polish Quantum Chemistry from Kolos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, and more. Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more.

    Læs hele beskrivelsen
    Detaljer
    • SprogEngelsk
    • Sidetal436
    • Udgivelsesdato12-06-2023
    • ISBN139780443185946
    • Forlag Academic Press Inc
    • FormatHardback
    Størrelse og vægt
  • Vægt450 g
    • coffee cup img
    10 cm
    book img
    15,2 cm
    22,9 cm

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    Nonlinear optics Surface tension Charge transfer Quantum computing Time-dependent Schrödinger equation Density-functional theory Intermolecular interactions Hyperpolarizability Molecular Dynamics Simulations Noncovalent Interactions Potential energy surface Perturbation theory Van der Waals Interactions Kohn-Sham Density Functional Theory Exciton Singular value decomposition Green's function High harmonic generation Excited states Regularization Phase Equalization Chemical Bonding Information Channels Coupled Cluster Van der Waals complexes ÖP Time-dependent Aromatization of methane Atomicity in molecular states Cold Molecules Atomic Rydberg states Continuity relations Charge distributions Douglas–Kroll–Hess method Finite basis set implementation Explicitly correlated all-particle Gaussian functions Explicitly correlated wave function Full configuration interaction Equation-of-motion coupled cluster method Coupled clusters Explicitly correlated Gaussian functions Harmonic Oscillator Potential Gas-to-liquid processes Deformation density Deformation in molecular electrostatic potential Hydrogen molecule Hilbert-space multireference coupled cluster method Downfolding Helium-based metrology Infinite-order two-component method Local Energy Exact diagonalization ab initio (EDABI) method Exact solution of Heitler–London model ETS-NOCV Multireference Fock-space coupled cluster method Laser-driven electron dynamics Non-Born–Oppenheimer approach OEPx Helium dimer Nonadiabatic correction Nonclassical information Nonrelativistic energy Particle and hole OEP-GL2 Optimized effective potential method QED correction Internal ensemble Real-time time-dependent configuration interaction Relativistic correction Intermediate Hamiltonian Spatial confinement Self-consistent polarization method Hydrogen (H2) molecule Water Models KS-DFT Lithium Hydride Mo2C MoO3 Quantum Flows Molecular dissociate Polarization approximation Probability convection Very accurate atomic and molecular nonrelativistic calculations Relativistic perturbative methods Scattering Length Spectra of radium atom
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