Works about HARTREE-Fock approximation

Results: 1026

The Hartree-Fock method: from self-consistency to correct symmetry.

Published in:

2017

By:

Martinez, Jean-Philippe

Publication type:

Other

Contents: Ann. Phys. 1-2'2017.

Published in:: 2017
Publication type:: Other

The first metals in Mendeleiev's table: further arguments to place He above Ne and not above Be.

Published in:

Foundations of Chemistry, 2014, v. 16, n. 2, p. 87, doi. 10.1007/s10698-012-9174-9

By:

Ramírez-Solís, Alejandro;
Novaro, Octavio

Publication type:

Article

Unconventional synthesis, characterization and theoretical study (HF and DFT computations) of new cellulosic copper complex: benzyloxyethyl cellulose copper (CuBEC).

Published in:

Cellulose, 2018, v. 25, n. 8, p. 4375, doi. 10.1007/s10570-018-1909-x

By:

Jilal, Issam;
El Barkany, Soufian;
Bahari, Zahra;
Sundman, Ola;
El Idrissi, Abderahmane;
Salhi, Amin;
Abou-Salama, Mohamed;
Loutou, Mohamed;
Amhamdi, Hassan

Publication type:

Article

A Comparison of Density-Functional Theory and HartreeFock Modeling of Organolithium Equilibria.

Published in:

Helvetica Chimica Acta, 2012, v. 95, n. 10, p. 1976, doi. 10.1002/hlca.201200424

By:

Streitwieser, Andrew;
Leong, Yew Hung

Publication type:

Article

On the Mean-Field Limit of Bosons with Coulomb Two-Body Interaction.

Published in:

Communications in Mathematical Physics, 2009, v. 288, n. 3, p. 1023, doi. 10.1007/s00220-009-0754-z

By:

Fröhlich, Jürg;
Knowles, Antti;
Schwarz, Simon

Publication type:

Article

Stellar Collapse in the Time Dependent Hartree-Fock Approximation.

Published in:

Communications in Mathematical Physics, 2009, v. 287, n. 2, p. 705, doi. 10.1007/s00220-008-0668-1

By:

Hainzl, Christian;
Schlein, Benjamin

Publication type:

Article

Ground State and Charge Renormalization in a Nonlinear Model of Relativistic Atoms.

Published in:

Communications in Mathematical Physics, 2009, v. 286, n. 1, p. 179, doi. 10.1007/s00220-008-0660-9

By:

Gravejat, Philippe;
Lewin, Mathieu;
Séré, Éric

Publication type:

Article

Dynamical Collapse of White Dwarfs in Hartree- and Hartree-Fock Theory.

Published in:

Communications in Mathematical Physics, 2007, v. 274, n. 3, p. 737, doi. 10.1007/s00220-007-0290-7

By:

Fröhlich, Jürg;
Lenzmann, Enno

Publication type:

Article

On the Hartree-Fock Equations of the Electron-Positron Field.

Published in:

Communications in Mathematical Physics, 2005, v. 255, n. 1, p. 131, doi. 10.1007/s00220-004-1156-x

By:

Barbaroux, Jean-Marie;
Farkas, Walter;
Helffer, Bernard;
Siedentop, Heinz

Publication type:

Article

Quantum Dynamical Semigroups for Diffusion Models with Hartree Interaction.

Published in:

Communications in Mathematical Physics, 2004, v. 251, n. 1, p. 179, doi. 10.1007/s00220-004-1172-x

By:

Arnold, A.;
Sparber, C.

Publication type:

Article

On the λ-point for classical gases and superfluidity in nanotubes.

Published in:

Mathematical Notes, 2009, v. 86, n. 3/4, p. 385, doi. 10.1134/S0001434609090120

By:

Maslov, V. P.

Publication type:

Article

Semiclassical Asymptotics of Solutions to Hartree Type Equations Concentrated on Segments.

Published in:

Journal of Mathematical Sciences, 2017, v. 226, n. 4, p. 462, doi. 10.1007/s10958-017-3544-8

By:

Pereskokov, A.

Publication type:

Article

Asymptotics of the Spectrum of a Two-dimensional Hartree Type Operator Near Upper Boundaries of Spectral Clusters. Asymptotic Solutions Located Near a Circle.

Published in:

Journal of Mathematical Sciences, 2017, v. 226, n. 4, p. 517, doi. 10.1007/s10958-017-3545-7

By:

Pereskokov, A.

Publication type:

Article

¹S0 Pairing Gaps, Chemical Potentials and Entrainment Matrix in Superfluid Neutron-Star Cores for the Brussels–Montreal Functionals.

Published in:

Universe (2218-1997), 2021, v. 7, n. 12, p. 1, doi. 10.3390/universe7120470

By:

Allard, Valentin;
Chamel, Nicolas

Publication type:

Article

Synthesis, Characterization and Computational study of Discotic Liquid Crystal Compounds.

Published in:

Diyala Journal for Pure Science, 2021, v. 17, n. 4, p. 65, doi. 10.24237/djps.17.04.567c

By:

Idham, Hussein Abood;
Salih, Hanaa Kaain;
Jassim, Ibtisam Khalifa

Publication type:

Article

光晶格中多体极化子在Mott绝缘体区域的量子相.

Published in:

Journal of South China Normal University (Natural Science Edition) / Huanan Shifan Daxue Xuebao (Ziran Kexue Ban), 2022, v. 54, n. 6, p. 23, doi. 10.6054/j.jscnun.2022081

By:

方家瑞;
殷涛;
贺亮

Publication type:

Article

Anion recognition by a family of quinoline-functionalised bis-amide hosts in solid state and in solution.

Published in:

Supramolecular Chemistry, 2012, v. 24, n. 6, p. 385, doi. 10.1080/10610278.2012.676179

By:

Jana, Subrata;
Whiting, AmandaL.;
Hazra, Anita;
Sen, Saikat;
Goswami, Shyamaprosad;
Mehta, Goverdhan;
Fun, Hoong-Kun;
Hof, Fraser

Publication type:

Article

Ab Initio Study of the On-Site Potential for Divalent Impurities in Dilute Sr1-xAxTiO3 Solid Solutions.

Published in:

Ferroelectrics, 2005, v. 314, n. 1, p. 143, doi. 10.1080/00150190590926346

By:

Kvyatkovskii, O. B.

Publication type:

Article

Phase Transition and Energy Spectra of Some Ferroelectrics-Ferroelastics.

Published in:

Ferroelectrics, 2004, v. 307, n. 1, p. 45, doi. 10.1080/00150190490492664

By:

Karadag, Faruk;
Palaz, Selami;
Yilmaz, Suleyman;
Gungor, Suleyman;
Mamedov, Amirullah M.

Publication type:

Article

Manifestation of Polaronic States in Ferroelectric Relaxor PMN.

Published in:

Ferroelectrics, 2003, v. 285, n. 1, p. 291, doi. 10.1080/00150190390206130

By:

Vikhnin, V.S.;
Kapphan, S.E.;
Kislova, I.L.;
Eglitis, R.I.;
Markovin, P.A.

Publication type:

Article

Chemically Induced Ferroelectric Lattice Instability in Disordered Mixed Perovskites.

Published in:

Ferroelectrics, 2003, v. 283, n. 1, p. 67, doi. 10.1080/00150190390204141

By:

Kvyatkovskii, O.E.

Publication type:

Article

Cluster Ab Initio Calculations of the Shape of Local Potential Well and of Positions for Oxygen Atoms in PCN (C=Cd).

Published in:

Ferroelectrics, 2003, v. 283, n. 1, p. 61, doi. 10.1080/00150190390204132

By:

Karadag, F.;
Palaz, S.;
Güngör, S.;
Mamedov, A.;
Kvyatkovskii, O.E.

Publication type:

Article

Comparison of Molecular Geometry Optimization Methods Based on Molecular Descriptors.

Published in:

Mathematics (2227-7390), 2021, v. 9, n. 22, p. 2855, doi. 10.3390/math9222855

By:

Bálint, Donatella;
Jäntschi, Lorentz

Publication type:

Article

Length-Gauge Optical Matrix Elements in WIEN2k.

Published in:

Computation, 2022, v. 10, n. 2, p. 22, doi. 10.3390/computation10020022

By:

Rubel, Oleg;
Blaha, Peter

Publication type:

Article

Shannon Entropy in Atoms: A Test for the Assessment of Density Functionals in Kohn-Sham Theory.

Published in:

Computation, 2018, v. 6, n. 2, p. 36, doi. 10.3390/computation6020036

By:

Amovilli, Claudio;
Floris, Franca Maria

Publication type:

Article

Estimates of Quantum Chemical Molecular Characteristics for Complete Basis Sets.

Published in:

Israel Journal of Chemistry, 2003, v. 43, n. 3/4, p. 243

By:

Zahradník, Rudolf;
Šroubková, Libuše

Publication type:

Article

Electronic stopping of protons in xenon plasmas due to free and bound electrons.

Published in:

Laser & Particle Beams, 2013, v. 31, n. 1, p. 105, doi. 10.1017/S0263034612000900

By:

Barriga-Carrasco, Manuel D.;
Casas, David

Publication type:

Article

Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources.

Published in:

ChemistryOpen, 2016, v. 5, n. 2, p. 94, doi. 10.1002/open.201500192

By:

Sure, Rebecca;
Brandenburg, Jan Gerit;
Grimme, Stefan

Publication type:

Article

Novel structural phases and superconductivity of iridium telluride under high pressures.

Published in:

Scientific Reports, 2014, p. 1, doi. 10.1038/srep06433

By:

Bin Li;
Guiqin Huang;
Jian Sun;
Zhongwen Xing

Publication type:

Article

Effects of Confining the Electron in a Double Quantum Well on the Excitonic Properties of the GaSb Quantum Ring.

Published in:

Journal of Nano- & Electronic Physics, 2020, v. 12, n. 6, p. 06002-1, doi. 10.21272/jnep.12(6).06002

By:

Kehili, Mohamed Souhail;
Sellami, Rihab;
Mansour, Afef Ben;
Melliti, Adnen

Publication type:

Article

Thermodynamical Investigation of Liquid Alkali Metals with Gibbs-Bogoliubov Method.

Published in:

Journal of Nano- & Electronic Physics, 2018, v. 10, n. 3, p. 03020-1, doi. 10.21272/jnep.10(3).03020

By:

Malan, Rajesh C.;
Vora, Aditya M.

Publication type:

Article

Peculiarities of Electron-Electron Interaction in Quantum-Dimensional Objects.

Published in:

Journal of Nano- & Electronic Physics, 2018, v. 10, n. 2, p. 1, doi. 10.21272/jnep.10(2).02003

By:

Lukiyanets, B. A.;
Matulka, D. V.

Publication type:

Article

Simulation of photoexcitation dynamics in conjugated polymer using Ehrenfest method with configuration interaction singles.

Published in:

European Physical Journal B: Condensed Matter, 2021, v. 94, n. 5, p. 1, doi. 10.1140/epjb/s10051-021-00128-5

By:

Sun, Zhen;
Li, Sheng;
Xie, Shijie;
An, Zhong

Publication type:

Article

Exchange-correlation functionals of i-DFT for asymmetrically coupled leads.

Published in:

European Physical Journal B: Condensed Matter, 2018, v. 91, n. 6, p. 1, doi. 10.1140/epjb/e2018-90184-7

By:

Kurth, Stefan;
Jacob, David

Publication type:

Article

Static correlated functionals for reduced density matrix functional theory.

Published in:

European Physical Journal B: Condensed Matter, 2018, v. 91, n. 6, p. 1, doi. 10.1140/epjb/e2018-90167-8

By:

Benavides-Riveros, Carlos L.;
Marques, Miguel A. L.

Publication type:

Article

Performance of the constrained minimization of the total energy in density functional approximations: the electron repulsion density and potential.

Published in:

European Physical Journal B: Condensed Matter, 2018, v. 91, n. 6, p. 1, doi. 10.1140/epjb/e2018-90123-8

By:

Pitts, Tom;
Gidopoulos, Nikitas I.;
Lathiotakis, Nektarios N.

Publication type:

Article

Electronic structure and correlations of vitamin B studied within the Haldane-Anderson impurity model.

Published in:

European Physical Journal B: Condensed Matter, 2016, v. 89, n. 5, p. 1, doi. 10.1140/epjb/e2016-60702-x

By:

Kandemir, Zafer;
Mayda, Selma;
Bulut, Nejat

Publication type:

Article

Interaction effects on atomic laboratory trapped Bose-Einstein condensates.

Published in:

European Physical Journal B: Condensed Matter, 2013, v. 86, n. 8, p. 1, doi. 10.1140/epjb/e2013-40551-y

By:

Briscese, Fabio

Publication type:

Article

Dynamics of systems with isotropic competing interactions in an external field: a Langevin approach.

Published in:

European Physical Journal B: Condensed Matter, 2011, v. 81, n. 3, p. 309, doi. 10.1140/epjb/e2011-20185-y

By:

Díaz-Méndez, R.;
Mendoza-Coto, A.;
Mulet, R.;
Nicolao, L.;
Stariolo, D.

Publication type:

Article

Hartree-Fock approximation of bipolaron state in quantum dots and wires.

Published in:

European Physical Journal B: Condensed Matter, 2010, v. 78, n. 4, p. 525, doi. 10.1140/epjb/e2010-10517-x

By:

Senger, R. T.;
Kozal, B.;
Chatterjee, A.;
Erçelebi, A.

Publication type:

Article

Quasi-one dimensional graphite ribbon structures in the presence of a magnetic field and the on-site Coulomb correlation at half-filling.

Published in:

European Physical Journal B: Condensed Matter, 2010, v. 76, n. 3, p. 435, doi. 10.1140/epjb/e2010-00220-5

By:

Chowdhury, J.;
Sil, S.;
Karmakar, S. N.;
Bhattacharyya, B.

Publication type:

Article

Existence and Stability of Standing Waves for Nonlinear Fractional Schrödinger Equations with Hartree Type and Power Type Nonlinearities.

Published in:

Advances in Mathematical Physics, 2016, p. 1, doi. 10.1155/2016/6837308

By:

Zhang, Na;
Xin, Jie

Publication type:

Article

Isotope shift calculations of Li-like neutron-rich and neutron-deficient Mg isotopes.

Published in:

Modern Physics Letters B, 2017, v. 31, n. 2, p. -1, doi. 10.1142/S0217984917500038

By:

Yu, Geng-Hua;
Zhao, Peng-Yi;
Xu, Bing-Ming;
Zhu, Xiao-Ling;
Yang, Wei

Publication type:

Article

Quantum simulation of non-Born–Oppenheimer dynamics in molecular systems by path integrals.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2024, v. 38, n. 23, p. 1, doi. 10.1142/S0217979224503132

By:

Datta, Sumita

Publication type:

Article

Finite-size effect on Bose–Einstein condensate mixtures in improved Hartree–Fock approximation.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2019, v. 33, n. 12, p. N.PAG, doi. 10.1142/S0217979219501145

By:

Thu, Nguyen Van;
Theu, Luong Thi

Publication type:

Article

Quantum breathers in XXZ ferromagnetic chains with on-site easy-plane anisotropy.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2016, v. 30, n. 17, p. -1, doi. 10.1142/S0217979216501009

By:

Tang, Bing;
Li, De-Jun

Publication type:

Article

Discrete Quantum Causal Dynamics.

Published in:

International Journal of Theoretical Physics, 2003, v. 42, n. 9, p. 2025, doi. 10.1023/A:1027335119549

By:

Blute, Richard F.;
Ivanov, Ivan T.;
Panangaden, Prakash

Publication type:

Article

Efficient simulation of multielectron dynamics in molecules under intense laser pulses: implementation of the multiconfiguration time-dependent Hartree–Fock method based on the adaptive finite element method.

Published in:

Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 664, doi. 10.1139/cjc-2022-0280

By:

Orimo, Yuki;
Sato, Takeshi;
Ishikawa, Kenichi L.

Publication type:

Article

Inside-protonated 1-azaadamantane: computational studies on the structure, stability, and generation.

Published in:

Canadian Journal of Chemistry, 2019, v. 97, n. 3, p. 169, doi. 10.1139/cjc-2018-0407

By:

Beshara, Cory;
Shustov, Gennady

Publication type:

Article