Works matching DE "HARTREE-Fock approximation"
Results: 1007
Quantum many-body physics calculations with large language models.
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- Communications Physics, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42005-025-01956-y
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Ab initio and semi‐empirical atomic structure calculations: Applications to the 5p‐6s transitions for the Mo II ion.
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- Astronomische Nachrichten, 2022, v. 343, n. 1/2, p. 1, doi. 10.1002/asna.20210060
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Energy levels of the singly ionized titanium: Ti II ion.
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- Astronomische Nachrichten, 2022, v. 343, n. 1/2, p. 1, doi. 10.1002/asna.20210059
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Structural, vibrational, quantum chemical calculations, thermal and antimicrobial studies on nitrate salt of 3-nitroaniline.
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- Optical & Quantum Electronics, 2021, v. 53, n. 10, p. 1, doi. 10.1007/s11082-021-03146-w
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The first metals in Mendeleiev's table: further arguments to place He above Ne and not above Be.
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- Foundations of Chemistry, 2014, v. 16, n. 2, p. 87, doi. 10.1007/s10698-012-9174-9
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Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 9, p. 1, doi. 10.1007/s00214-023-03028-2
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Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4′.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 11, p. 1, doi. 10.1007/s00214-019-2507-1
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Uniform electron gas limit of an exact expression for the Kohn-Sham exchange-correlation potential.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 9, p. 1, doi. 10.1007/s00214-018-2303-3
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A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2209-0
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Correlation effects on the interelectronic distributions of localized electron pairs.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 2, p. 1, doi. 10.1007/s00214-017-2048-4
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Solution of the Kohn–Sham equations for many-electron atoms confined by penetrable walls.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1968-8
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Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1850-8
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Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1759-7
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Hydrocarbon chains and rings: bond length alternation in finite molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 10, p. 1, doi. 10.1007/s00214-015-1709-4
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Theoretical study of nonlinear optical properties of cobalt bis (dicarbollide) derivatives: the effect of substituents.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1658-y
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On the stability of some analytically solvable maximum probability domains.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 9, p. 1, doi. 10.1007/s00214-014-1539-9
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Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1515-4
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On the mutual exclusion of variationality and size consistency.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-013-1440-y
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A perspective on the localizability of Hartree-Fock orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1417-x
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Improved convergence of Hartree-Fock style excited-state wavefunctions using second-order optimisation with an exact Hessian.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1400-6
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Accurate ranking of CH·(HO) clusters with the density functional theory supplemental potential approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1324-6
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A simple DFT-based diagnostic for nondynamical correlation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1291-y
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Geometry optimization for large systems by the elongation method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1277-9
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Intermolecular exchange-induction energies without overlap expansion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1235-6
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Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1227-6
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Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1201-3
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Adsorption of successive layers of H molecules on a model copper surface: performances of second- to fifth-rung exchange-correlation functionals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1189-8
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Scalar-relativistic 5f-in-core pseudopotentials and core-polarization potentials for trivalent actinides: calibration calculations for Ac, Cm and Lr complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1193-z
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Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1136-8
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Variational grand-canonical electronic structure of Li+Li at ~10 K with second-order perturbation theory corrections.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1113-2
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Binding energy of gas molecule with two pyrazine molecules as organic linker in metal-organic framework: its theoretical evaluation and understanding of determining factors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 475, doi. 10.1007/s00214-011-1025-6
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Thermodynamic limit and size-consistent design.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 727, doi. 10.1007/s00214-011-0954-4
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Picture change error correction in the radial distributions of canonical orbital densities and total electron density of radon atom: the effect of the size of nucleus and the basis set limit.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 181, doi. 10.1007/s00214-011-0918-8
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Current trends in the computational modelling of polyoxometalates.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 393, doi. 10.1007/s00214-010-0820-9
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A Hartree-Fock approach to the Steklov eigenproblem for a two-electron atom in an s state.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 3, p. 231, doi. 10.1007/s00214-010-0754-2
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Orbital relaxation and the third-order induction energy in symmetry-adapted perturbation theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 3, p. 211, doi. 10.1007/s00214-010-0748-0
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Towards a special-purpose computer for Hartree–Fock computations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 133, doi. 10.1007/s00214-007-0306-6
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The performance of the Hartree–Fock–Wigner correlation model for light diatomic molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 4, p. 777, doi. 10.1007/s00214-007-0360-0
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Merging two traditional methods: the Hartree–Fock and the Heitler–London and adding density functional correlation corrections.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 453, doi. 10.1007/s00214-007-0336-0
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The ring current in cyclopropane.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 123, doi. 10.1007/s00214-007-0253-2
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The localized Hartree–Fock method for a self-interaction free Kohn–Sham potential: applications to closed and open-shell molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 981, doi. 10.1007/s00214-006-0218-x
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Quasirelativistic energy-consistent 5f-in-core pseudopotentials for trivalent actinide elements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 4, p. 473, doi. 10.1007/s00214-006-0180-7
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Relative Raman Intensities in C<sub>6</sub>H<sub>6</sub>, C<sub>6</sub>D<sub>6</sub>, and C<sub>6</sub>F<sub>6</sub>: A Comparison of Different Computational Methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 283, doi. 10.1007/s00214-006-0135-z
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Quantum Monte Carlo Calculation of Correlation Effects on Bond Orders.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 41, doi. 10.1007/s00214-006-0131-3
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Analytical Hartree–Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 354, doi. 10.1007/s00214-005-0063-3
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Simple analysis of atomic reactivity: Thomas–Fermi theory with nonergodicity and gradient correction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 266, doi. 10.1007/s00214-005-0020-1
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An attempt to decompose the force constants for some diatomic molecules by the derivatives of the electronic kinetic energy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 276, doi. 10.1007/s00214-005-0006-z
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Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267].
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 330, doi. 10.1007/s00214-005-0028-6
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Theoretical ab initio study of the intrinsic band gap in semiconductor oxides based on modified titanium dioxides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 235, doi. 10.1007/s00214-005-0666-8
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Transition metal complexes with open d-shell in semiempirical context. Application to analysis of Mössbauer data on spin–active iron(II) compounds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 97, doi. 10.1007/s00214-005-0649-9
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