Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
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Theory of the Radiative Auger EffectFirst-principles method for impurities in quantum fluids: Positron in an electron gasCoupled-cluster theory in quantum chemistryGroup theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systemsTime-dependent multiconfiguration theory for describing molecular dynamics in diatomic-like molecules.Reaching the magnetic anisotropy limit of a 3d metal atom.An effective method for state population within time-dependent density functional theory.Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory.Monitoring conical intersections in the ring opening of furan by attosecond stimulated X-ray Raman spectroscopy.Dynamical magnetostructural properties of Anabaena ferredoxin.Path integrals for electronic densities, reactivity indices, and localization functions in quantum systems.Bias cancellation in one-determinant fixed-node diffusion Monte Carlo: Insights from fermionic occupation numbers.An electronic aromaticity index for large rings.The bondons: the quantum particles of the chemical bond.Orientational preference of long, multicenter bonds in radical anion dimers: a case study of π-[TCNB]2 (2-) and π-[TCNP]2 (2.).Quantum crystallography.Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure.Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism.Bioinspired design of redox-active ligands for multielectron catalysis: effects of positioning pyrazine reservoirs on cobalt for electro- and photocatalytic generation of hydrogen from water.NBO 6.0: natural bond orbital analysis program.Natural ionization orbitals for interpreting electron detachment processes.State-averaged Monte Carlo configuration interaction applied to electronically excited states.A novel interpretation of reduced density matrix and cumulant for electronic structure theories.Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method.Assessment of various natural orbitals as the basis of large active space density-matrix renormalization group calculations.Network of hydrogen bonds in Pro-Ala-Pro and Pro-Phe-Pro diamides: a first principles study of Ala-->Phe point mutation in proline environment.Activation energies of sigmatropic shifts in propene and acetone enolate from the anti-Hermitian contracted Schrödinger equation.A quadratically convergent VBSCF method.A New Conformation With an Extraordinarily Long, 3.04 Å Two-Electron, Six-Center Bond Observed for the π-[TCNE]2 (2-) Dimer in [NMe4 ]2 [TCNE]2 (TCNE=Tetracyanoethylene).Coherent (photon) vs incoherent (current) detection of multidimensional optical signals from single molecules in open junctions.Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction.Efficient algorithm for asymptotics-based configuration-interaction methods and electronic structure of transition metal atoms.Separation of dynamic and nondynamic correlation.Nonadiabtic electron dynamics in densely quasidegenerate states in highly excited boron cluster.4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO2(2+), OUN(+) and UN2.Exploring the role of the 3-center-4-electron bond in hypervalent λ(3)-iodanes using the methodology of domain averaged Fermi holes.Multireference calculations for ring inversion and double bond shifting in cyclooctatetraene.Electron correlation effects in third-order densities.The interaction of C6H6 and C6H12 with noble metal surfaces: electronic level alignment and the origin of the interface dipole.Atomic spectral methods for molecular electronic structure calculations.
P2860
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P2860
Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
description
1955 nî lūn-bûn
@nan
1955 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
1955 թվականի մարտին հրատարակված գիտական հոդված
@hy
1955年の論文
@ja
1955年論文
@yue
1955年論文
@zh-hant
1955年論文
@zh-hk
1955年論文
@zh-mo
1955年論文
@zh-tw
1955年论文
@wuu
name
Quantum Theory of Many-Particl ...... of Configurational Interaction
@ast
Quantum Theory of Many-Particl ...... of Configurational Interaction
@en
Quantum Theory of Many-Particl ...... of Configurational Interaction
@nl
type
label
Quantum Theory of Many-Particl ...... of Configurational Interaction
@ast
Quantum Theory of Many-Particl ...... of Configurational Interaction
@en
Quantum Theory of Many-Particl ...... of Configurational Interaction
@nl
prefLabel
Quantum Theory of Many-Particl ...... of Configurational Interaction
@ast
Quantum Theory of Many-Particl ...... of Configurational Interaction
@en
Quantum Theory of Many-Particl ...... of Configurational Interaction
@nl
P356
P1433
P1476
Quantum Theory of Many-Particl ...... of Configurational Interaction
@en
P304
P356
10.1103/PHYSREV.97.1474
P407
P577
1955-03-15T00:00:00Z