Relevant bibliographies by topics / Hartree-Fock (HF) theory

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Academic literature on the topic 'Hartree-Fock (HF) theory'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "Hartree-Fock (HF) theory"

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Cui, Qiang, and Marcus Elstner. "Density functional tight binding: values of semi-empirical methods in an ab initio era." Phys. Chem. Chem. Phys. 16, no. 28 (2014): 14368–77. http://dx.doi.org/10.1039/c4cp00908h.

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BACH, VOLKER, ELLIOTT H. LIEB, and MARCOS V. TRAVAGLIA. "FERROMAGNETISM OF THE HUBBARD MODEL AT STRONG COUPLING IN THE HARTREE–FOCK APPROXIMATION." Reviews in Mathematical Physics 18, no. 05 (2006): 519–43. http://dx.doi.org/10.1142/s0129055x06002735.

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As a contribution to the study of the Hartree–Fock theory, we prove rigorously that the Hartree–Fock approximation to the ground state of the d-dimensional Hubbard model leads to saturated ferromagnetism when the particle density (more precisely, the chemical potential μ) is small and the coupling constant U is large, but finite. This ferromagnetism contradicts the known fact that there is no magnetization at low density, for any U, and thus shows that HF theory is wrong in this case. As in the usual Hartree–Fock theory, we restrict attention to Slater determinants that are eigenvectors of the
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Yanai, Takeshi, George I. Fann, Gregory Beylkin, and Robert J. Harrison. "Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response." Physical Chemistry Chemical Physics 17, no. 47 (2015): 31405–16. http://dx.doi.org/10.1039/c4cp05821f.

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A fully numerical method for the time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation is presented in a multiresolution analysis (MRA) approach.
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Sharma, Bandana, Munish Kumar Yadav, and Shweta Prakash. "MOLECULAR STRUCTURE, EXPERIMENTAL AND THEORETICAL (HF, DFT) SPECTRAL ANALYSIS OF 3,4,5- TRIMETHOXYANILINE." RASAYAN Journal of Chemistry 16, no. 02 (2023): 905–20. http://dx.doi.org/10.31788/rjc.2023.1628371.

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Experimental infrared and laser Raman spectra of 3,4,5-trimethoxyaniline were recorded in the first part of our investigation. Theoretically, using Hartree-Fock and density functional theory, structural properties and vibrational frequencies were estimated. The Hartree-Fock level spectral analysis was conducted using the HF/6-31+G(d,p) and HF/6-311++G(d,p) approaches. The B3LYP/6-31+G(d, p) technique was implemented to accomplish the DFT analysis. Comprehensive details of infrared, Raman intensity, scaled frequencies, reduced masses, and force constants are also presented in this paper. The vi
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Glushkov, A., V. Kovalchuk, A. Sofronkov, and A. Svinarenko. "OPTIMIZED QUASIPARTICLE DENSITY FUNCTIONAL APPROACH FOR MULTIELECTRON ATOMIC SYSTEMS." Photoelectronics, no. 29 (December 28, 2021): 38–44. http://dx.doi.org/10.18524/0235-2435.2020.29.225482.

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We present the optimized version of the quasiparticle density functional theory (DFT), constructed on the principles of the Landau-Migdal Fermi-liquids theory and principles of the optimized one-quasiparticle representation in theory of multielectron systems. The master equations can be naturally obtained on the basis of variational principle, starting from a Lagrangian of an atomic system as a functional of three quasiparticle densities. These densities are similar to the Hartree-Fock (HF) electron density and kinetical energy density correspondingly, however the third density has no an analo
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SEVERIN, LUKAS, M. S. S. BROOKS, and BÖRJE JOHANSSON. "THEORY OF ORBITAL SPLITTING IN METALS." International Journal of Modern Physics B 07, no. 01n03 (1993): 255–57. http://dx.doi.org/10.1142/s021797929300055x.

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A theory for orbital splitting is derived from a statistical Hartree-Fock (HF) treatment of open shell interactions. In a scaling procedure, where the HF spinpolarization matrix is replaced by the corresponding local spin density matrix, an expression for the orbital splitting is derived which is well suited for implementation in the standard ab initio calculational scheme. Results for Co metal as well as for the itinerant 5f ferromagnet US is presented, which are in good agreement with experiment.
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K h u d a y k u l o v, B., A. A b s a n o v, U. H o l i k u l o v, and B. I l t a z a r o v. "STUDY OF FORMAMIDE - WATER COMPLEXES WITH RAMAN SPECTROSCOPY AND THEORETICAL CALCULATIONS." 2022-yil, 3-son (133/1) ANIQ FANLAR SERIYASI 5, no. 129/2 (2021): 1–10. http://dx.doi.org/10.59251/2181-1296.v5.1292.878.

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: In this work, the geometric optimization of molecular complexes in aqueous solutions of an isolated formamide molecule in three different methods: Hartree-Fock (HF), density function theory (DFT) and the second order Møller–Plesset (MP2) pertrubation theory studied on the set of bases 6-311++G (2d, p).
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Flórez, Edison, Alejandro F. Maldonado, Gustavo A. Aucar, Jorge David, and Albeiro Restrepo. "Microsolvation of methylmercury: structures, energies, bonding and NMR constants (199Hg,13C and17O)." Physical Chemistry Chemical Physics 18, no. 3 (2016): 1537–50. http://dx.doi.org/10.1039/c5cp04826e.

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Hartree–Fock (HF) and second order perturbation theory (MP2) calculations within the scalar and full relativistic frames were carried out in order to determine the equilibrium geometries and interaction energies between cationic methylmercury (CH<sub>3</sub>Hg<sup>+</sup>) and up to three water molecules.
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Kandau, Herudi, Hanggara Sudrajat, Andreas Napitupulu, Syahrul Khairi, Zaky Al-Fatony, and Herman Siagian. "AB INITIO STUDY OF AMMONIA CLUSTERS: (NH3)n (n = 2-6)." Indonesian Journal of Chemistry 8, no. 3 (2010): 392–96. http://dx.doi.org/10.22146/ijc.21595.

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Hydrogen bonded neutral clusters of ammonia, (NH3)n (n = 2-6), have been theoretically investigated employing the D95++(d,p) (and wherever necessary, higher) basis sets at the Hartree-Fock (HF) level as well as with second-order Møller-Plesset (MP2) perturbation theory. While the ammonia trimer and tetramer exhibit perfect molecular symmetries and are nonpolar, the pentamer and hexamer both optimize with slight deviations from perfect symmetries and are seen to posses marginal, but nonzero dipole moments. The (NH3)n linear clusters are seen to be chemically softer than the corresponding cyclic
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Blenski, T., and S. Morel. "Application of Hartree-Fock theory of fluctuations to opacity calculation." Laser and Particle Beams 13, no. 2 (1995): 255–69. http://dx.doi.org/10.1017/s026303460000937x.

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The Hartree-Fock theory of fluctuations leading to simple formulae for configuration probabilities is used in a Detailed Configuration Accounting calculation of opacity in the case of an iron plasma. A direct Detailed Term Accounting method is also applied. The correlations of subshell occupation numbers, which are accounted for in the HF theory, show small effect on the theoretical spectrum corresponding to conditions of a recent measurement.
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Book chapters on the topic "Hartree-Fock (HF) theory"

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Takabe, Hideaki. "Theoretical Model of Dense Plasmas." In Springer Series in Plasma Science and Technology. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-45473-8_8.

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AbstractIn the dawn of quantum mechanics, scientists had challenged to formulate the equation of many-electron system, such as atom and solid matter, just after the success of Schrodinger equation to explain a hydrogen atom. It is found, however, that a system of multi-electron requires the self-consistent treatment of exchange interaction stemming from Pauli exclusive principle.In 1930s, Hartree and Fock has derived the equation with use of Slater determinant. It is called Hartree-Fock (HF) equation. This is the equation for many-electron system and if we can solve it, almost exact solution i
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Autschbach, Jochen. "Post-Hartree-Fock Methods and Electron Correlation: A Very Brief Overview." In Quantum Theory for Chemical Applications. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780190920807.003.0020.

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‘This chapter sketches how the electron correlation is treated in post-Hartree-Fock (HF) wavefunction methods. The distinction between static and dynamic correlation is explained. A configuration interaction (CI) wavefunction is a linear combination of several or many Slater determinants (SDs). Following a HF calculation, different SDs can be constructed by replacing 1, 2, 3, … occupied orbitals in the HF wavefunction with 1, 2, 3,… unoccupied or virtual orbitals, leading to pseudo-excited electron configurations at the singles, doubles, triples, … (S, D, T, …) level. The virtual orbitals are
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Autschbach, Jochen. "Self-consistent Field Orbital Methods." In Quantum Theory for Chemical Applications. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780190920807.003.0008.

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This chapter discusses the concepts underlying the Hartree-Fock (HF) electronic structure method. First, it is shown how the energy expectation value is calculated for a Slater determinant (SD) wavefunction in the case of orthonormal orbitals. This leads to the definition of the electron repulsion integrals (ERIs). Next, the energy is minimized subject to the orthonormality constraints. This leads to the HF equation for the orbitals. The HF orbital energies are Langrange multipliers representing the constraints. An unknown set of orbitals can be determined from an initial guess via a self-cons
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Autschbach, Jochen. "From Atomic Orbitals to Molecular Orbitals and Chemical Bonds." In Quantum Theory for Chemical Applications. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780190920807.003.0009.

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It is shown how an aufbau principle for atoms arises from the Hartree-Fock (HF) treatment with increasing numbers of electrons. The Slater screening rules are introduced. The HF equations for general molecules are not separable in the spatial variables. This requires another approximation, such as the linear combination of atomic orbitals (LCAO) molecular orbital method. The orbitals of molecules are represented in a basis set of known functions, for example atomic orbital (AO)-like functions or plane waves. The HF equation then becomes a generalized matrix pseudo-eigenvalue problem. Solutions
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Dyall, Kenneth G., and Knut Faegri. "Correlation Methods." In Introduction to Relativistic Quantum Chemistry. Oxford University Press, 2007. http://dx.doi.org/10.1093/oso/9780195140866.003.0018.

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It is well known from nonrelativistic quantum chemistry that mean-field methods, such as the Hartree–Fock (HF) model, provide mainly qualitative insights into the electronic structure and bonding of molecules. To obtain reliable results of “chemical accuracy” usually requires models that go beyond the mean field and account for electron correlation. There is no reason to expect that the mean-field approach should perform significantly better in this respect for the relativistic case, and so we are led to develop schemes for introducing correlation into our models for relativistic quantum chemi
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Kenny, S. D., G. Rajagopal, r. J. Needs, et al. "Quantum Monte Carlo calculations of the energy of the relativistic homogeneous electron gas." In Quantum Monte Carlo. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00105.

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Abstract Several earlier QMC calculations0,b had been successful in predicting the energy of the homogeneous electron gas. This paper extended the earlier work to include relativistic effects with use of first-order perturbation theory for a wide range of densities. The required perturbation expression was derived in the 1950s. It consists of four terms known as the mass-velocity, Darwin, contact, and retardation terms. The small perturbative correction to the nonrelativistic energy is given by the sum of the expectation values of the individual terms The wavefunctions were obtained from varia
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Conference papers on the topic "Hartree-Fock (HF) theory"

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Wang, Wei, Zhong Hu, Vedbar Singh Khadka, Xingzhong Yan, Michael Ropp, and David Galipeau. "Theoretical Study of One- and Two-Photon Absorption Properties of Organic Conjugated Materials for Photovoltaic Devices." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-66622.

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In the process of photovoltaic energy conversion, photons with the energy below the band-gap can not be absorbed and do not contribute to energy conversion. Frequency up-conversion describes the conversion of low energy incident photons towards higher energy photons via active materials. Two-photon absorption induced fluorescence is one of the approaches that convert low energy incident photons towards higher energy photons via active material. In this paper, quantum-chemical techniques were applied to theoretically investigate one- and two-photon absorption properties of some new molecules wi
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Moneteringtyas, Prisca Caesa, Agus Kuncaka, Dadan Hermawan, and Mudasir Mudasir. "Molecular Docking Study for Prediction of Chiral HPLC Separation of Hydroxychloroquine as an Alternative Antiviral of SARS-CoV-2." In Life Science, Materials and Applied Chemistry. Trans Tech Publications Ltd, 2022. http://dx.doi.org/10.4028/p-r9unm9.

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The HPLC chiral separation of hydroxychloroquine (HCQ) using chiral α-1-acid glycoprotein (AGP) column has been predicted based on a molecular docking approach. The research begins with the geometrical optimization of the HCQ compound using the quantum calculation method of semiempirical (SE) of PM6, AM1, and PM3, and Hartree-Fock (HF) and density functional theory (DFT/B3LYP) with the basis set of 3-21G, 6-31G, and 6-311G. Molecular docking was performed with AutoDock Vina and PyRx applications on exhaustiveness of 264. Redocking with AutoDock Vina was done using coordinates of X = 13.584; Y
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