On the alleged non-existence of orbitals
Keywords: همبستگی الکترونی; Philosophy of chemistry; Quantum mechanics; Orbitals; Electron correlation; Pauli principle
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Ground-state properties of the water molecule by reptation quantum Monte Carlo
Keywords: همبستگی الکترونی; Reptation quantum Monte Carlo; Exchange node bias; Electron correlation; Metropolis-Hastings; Langevin diffusion; Ground-state water molecule;
High second-order NLO responses of dehydrogenated hydrogen cyanide borane(1) oligomers
Keywords: همبستگی الکترونی; Non-linear optical properties; Oligomers; Electron delocalization; Unit-cell asymmetry; Electron correlation;
On the double ionization of helium by very slow antiproton impact
Keywords: همبستگی الکترونی; 34.10.+x; 34.50.FaAntiproton; Ionization; Electron correlation; CERN AD
Static electronic and vibrational first hyperpolarizability of meta-dinitrobenzene as studied by quantum chemical calculations
Keywords: همبستگی الکترونی; First hyperpolarizability; Vibrational contributions; meta-dinitrobenzene; Electron correlation; Nonlinear optical properties; Anharmonicity;
Study of the electron-electron correlation via observing the two-electron cusp
Keywords: همبستگی الکترونی; 34.50.Fa; Electron correlation; Electron cusp; Threshold laws; Wannier theory;
Phase-space explorations in time-dependent density functional theory
Keywords: همبستگی الکترونی; Time-dependent density functional theory; Phase-space; Momentum-distributions; Density-matrix; Electron correlation;
Enhancement of the second-order NLO responses of boron-nitrogen oligomers by copolymerization with polyyne
Keywords: همبستگی الکترونی; Nonlinear optical properties; Copolymerization; Electron delocalization; Unit cell asymmetry; Electron correlation;
A priori identification of configurational deadwood
Keywords: همبستگی الکترونی; Ab initio quantum chemistry; Electronic structure; Electron correlation; Configuration interaction; Multi-configurational valence spaces;
Electronic correlations in double quantum dots
Keywords: همبستگی الکترونی; 73.21.La; 73.23.-b; 71.70.-d; Double quantum dot; Electron correlation; Electron density;
Multireference averaged quadratic coupled-cluster (MR-AQCC) method based on the functional of the total energy
Keywords: همبستگی الکترونی; Ab initio; Electron correlation; Size-consistency; Avoided crossing;
Relativistic effects on the ground state properties of group 1 and group 11 cyanides estimated from quantum chemical calculations
Keywords: همبستگی الکترونی; Relativistic correction; Electron correlation; Natural population analysis; Spin-orbit effect; Ionicity and covalency
Two-electron quantum dot with soft-edge barrier
Keywords: همبستگی الکترونی; 73.21.La; 73.21.âb; 71.35.ây; Semiconductor nanostructures; Two-electron quantum dot; Electron correlation;
A comparative study of single reference correlation methods of the coupled-pair type
Keywords: همبستگی الکترونی; Electron correlation; Coupled pair approximation; Coupled cluster approximation; Configuration interaction;
Computational insight into relations between electronic and vibrational polarizabilities within the two-state valence-bond charge-transfer model
Keywords: همبستگی الکترونی; Polarizability; First hyperpolarizability; Second hyperpolarizability; Nonlinear optical properties; Vibrational contributions; Push-pull systems; Valence-bond charge-transfer model; Electron correlation;
Electron correlation in the 4dâ16pâ5sâ26p and 5sâ15pâ16p resonance Auger transitions of Xe
Keywords: همبستگی الکترونی; 32.80.Hd; Auger decay; Xenon; Electron correlation;
Multielectron effects in 4p photoionization of atomic Cs
Keywords: همبستگی الکترونی; 31.25.â v; 32.80.Fb; Electron correlation; Photoionization;
Superconductivity in the β-pyrochlore osmates
Keywords: همبستگی الکترونی; Pyrochlore osmates; KxRb1−xOs2O6; KOs2O6; RbOs2O6; Superconductivity; Mass enhancement; Electron correlation
Molecular dynamics simulation of an exciton in polyaniline
Keywords: همبستگی الکترونی; 7135; 7115Q; 7215N; 8120SMolecular dynamics; Electron correlation; Exciton; Polymer
Dilution effects on orbital order in strongly correlated electron systems
Keywords: همبستگی الکترونی; Orbital degree of freedom; Electron correlation; Dilution;
Relativistic calculations for highly correlated atomic and highly charged ionic systems
Keywords: همبستگی الکترونی; 32.80.-t; 32.80.Fb; Atomic structure; Atomic transition; Optical emission; EUV; Relativistic theory; MCDF; Configuration interaction; Electron correlation;
Explicit role of dynamical and nondynamical electron correlation on singlet-triplet splitting in carbenes
Keywords: همبستگی الکترونی; DFT; Electron correlation; Singlet-triplet splitting; Carbenes; Vinylidenes;
JJGEN: A flexible program for generating lists of jj-coupled configuration state functions
Keywords: همبستگی الکترونی; 31.25.Eb; 31.25.Jf; 32.10.-f; 32.30.-rMulticonfiguration Dirac–Hartree–Fock; Electron correlation; Valence correlation; Core–valence correlation; Core–core correlation; Pair correlation; jj-coupled configuration state functions; Configuration expansion; I
On the maximum number of 'odd' electrons in a molecule
Keywords: همبستگی الکترونی; Free valence; Reduced density matrices; Electron correlation;
Fermiology and interaction in unconventional superconductors—Triplet vs singlet pairs
Keywords: همبستگی الکترونی; Electron correlation; Triplet pair; Singlet pair; Spin fluctuations; Charge fluctuations; Ruthenate; TMTSF
A matrix coupled-cluster correction to the multi-reference configuration interaction method
Keywords: همبستگی الکترونی; Electron correlation; Multi-reference configuration interaction method; Coupled-cluster method; Davidson-type corrections;
Cyclobutadiene complexed with Li atom and the effects of substituting by F atom in LiC4H4
Keywords: همبستگی الکترونی; MP2 method; LiC4H4 complex; F substituent effect; Electron correlation; Intermolecular interaction energy;
Coulomb correlation energy versus covalence in transition-metal compounds
Keywords: همبستگی الکترونی; Photoemission; Electron correlation; Covalence; Mott-Hubbard; Charge transfer; Phillips-Van Vechten;
Avoiding self-repulsion in density functional description of biased molecular junctions
Keywords: همبستگی الکترونی; Density functional theory; Molecular electronics; Electron correlation;
Quantum chemistry based inversion of experimental pump-probe spectra: Model simulations for CpMn(CO)3
Keywords: همبستگی الکترونی; Organometallics; Multiconfigurational methods; Electron correlation; Reaction dynamics; Pump-probe ionization spectroscopy;
A novel VU-MRCC formalism for the simultaneous treatment of strong relaxation and correlation effects with applications to electron affinity of neutral radicals
Keywords: همبستگی الکترونی; Valence universal multi-reference coupled cluster; Orbital relaxation; Electron correlation; Spectator lines; Automorphic factors; Electron affinity; Neutral radicals;
Thermodynamic behavior of the 10 K class organic superconductor κ-(BEDT-TTF)2Cu(NCS)2 studied by relaxation calorimetry
Keywords: همبستگی الکترونی; Heat capacity; Organic superconductor; Electron correlation;
Natural orbital functional theory: ionization potentials, equilibrium geometries and vibrational frequencies
Keywords: همبستگی الکترونی; Natural orbital functional; Electron correlation; Ionization energies; Equilibrium bond distances; Harmonic frequencies;
Atomic radiative transition probabilities using negative-energy orbitals in fully variational wave functions
Keywords: همبستگی الکترونی; 31.10.+z; 31.25.âv; 32.70.Cs; Configuration interaction; Electric dipole; Electron correlation; Full CI; Magnetic dipole; Magnetic quadrupole; Negative-energy orbitals; Transition probabilities; Variational calculations;
Photon energy dependent photoemission study of La0.7Sr0.3MnO3
Keywords: همبستگی الکترونی; Photoelectron spectroscopy; Resonant photoemission; Manganites; Electron correlation;
Ab initio study of coinage metal telluride clusters (M2Te)n (M=Cu, Ag, Au; n=2, 3)
Keywords: همبستگی الکترونی; Coinage metal telluride cluster; Electron correlation; Relativistic effect;
Electronic structure of early transition metal oxides, Ca1âxSrxVO3 and La1âxCaxVO3: What can we learn from photoelectron spectroscopy
Keywords: همبستگی الکترونی; Electron correlation; Surface and interface states; Photoelectron spectroscopy;