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Showing 1 to 20 of 115 for “"Hartree-Fock"”.
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Approximate Spin Extended Hartree-Fock theory
… C₂, are particularly interesting as Restricted Hartree-Fock (RHF) theory fails to provide an adequate description of these systems at their equilibrium geometries. The results of this work indicate that Approximate SpinExtended Hartree-Fock (ASEHF) theory provides a qualitatively acceptable …
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Hydrodynamic approximations to time-dependent Hartree-Fock
Thesis. 1975. Ph.D.--Massachusetts Institute of Technology. Dept. of Physics.
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Correlated Hartree-Fock band structures for transition metals
… metal systems with good metallic behavior. Hartree-Fock energy band structures employing nonlocal exchange are reported for paramagnetic and ferromagnetic nickel, palladium, and palladium hydride, and an approximate correlation correction scheme is shown to yield encouraging results. The …
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Holomorphic Hartree-Fock Theory: Moving Beyond the Coulson-Fischer Point
… interaction (NOCI) using a basis of multiple Hartree-Fock (HF) states has been proposed to predict electronic energies in this type of system. However, NOCI has previously been hindered by the disappearance of HF states as the molecular structure changes, creating kinks and discontinuities in …
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On Symmetry of Multiple Self-Consistent-Field Hartree–Fock Solutions
… long been known that the non-linearity of the Hartree–Fock (HF) equations necessitates the existence of multiple self-consistent-field (SCF) solutions. This is especially true for systems containing unpaired electrons, or electrons with high angular momenta, or both, in which many low-lying HF …
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Numerical solution of the Hartree-Fock equation by multilevel tensor-structured methods
Die genaue Loesung der Hartree-Fock-Gleichung (HFG), die ein nichtlineares Eigenwertproblem in $\mathbb{R}^3$ darstellt, ist infolge der nichtlokalen Intergraltransformationen und der scharfen Peaks in der Elektronendichte und den Molekuelorbitalen eine herausfordernde numerische Aufgabe. Aufgrund …
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Spin projection of semi-empirical and ab initio unrestricted Hartree-Fock wavefunctions
… semi-empirical and ab initio unrestricted Hartree-Fock (UHF) wavefunctions. The electronic spectra of naphthalene, anthracene, naphthacene and pentacene were calculated using the Pariser-Pople-Parr (PPP) Π-electron approximations and both UHF and configurational interaction (CI) techniques. …
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One-Center Hartree-Fock Calculations for Diatomic Molecules by Numerical Integration of Differential Equations
Made available in DSpace on 2014-12-09T17:35:08Z (GMT). No. of bitstreams: 1 6503679.pdf: 3674237 bytes, checksum: ef7d02a760a970c136a1cd82e8e8a01a (MD5) Previous issue date: 1964
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A Hartree-Fock calculation for finite nuclei with a non-local two-body potential.
Massachusetts Institute of Technology. Dept. of Physics. Thesis. 1965. Ph.D.
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Hartree-Fock-Slater studies of bonding to transition metals: surfaces and complexes, chemisorption of acetylene
Contains fulltext : mmubn000001_026686716.pdf (Publisher’s version ) (Open Access)
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The real space finite element Hartree-Fock method and the thermo-mechanical properties of carbon nanotubes
This thesis consists of two parts. The first part aims to explore the application of the popular method of the finite element method (FEM) in the electronic structure theory. The finite element method is a very general numerical technique in mathematics for solving partial differential equations …
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Ab initio Hartree-Fock and many body perturbation theory calculation of the energies of the excited states of some materials
In this thesis the use of the Unrestricted Hartree-Fock technique augmented by many body perturbation theory techniques and symmetry projection methods in the study of the energies of the excited states of atomic, molecular and solid state systems is investigated. A perturbation method for finding …
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A study of the use of a steepest descent technique in the solution of the Hartree-Fock equations and its application to selected systems
… the steepest descent technique in solving the Hartree-Fock equations. The mathematical development is presented and discussed. The method achieves convergence for several otherwise recalcitrant systems. The following systems are investigated and discussed: 1. the π-electron systems of …
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The x-ray edge in alkali metals and alloys, an ab-initio study
… pseudopotentials are implemented in the Hartree Fock formalism to study the local electronic response to X-Ray absorption in alkali metals and alloys. The pseudopotentials are tested in a variety of environments and results are compared to full core Hartree Fock results and experiment. It …
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The X-Ray Edge in Alkali Metals and Alloys: An Ab-Initio Study
… pseudopotentials are implemented in the Hartree Fock formalism to study the local electronic response to X-Ray absorption in alkali metals and alloys. The pseudopotentials are tested in a variety of environments and results are compared to full core Hartree Fock results and experiment. It …
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Electronic properties of diamond and silicon
Hartree-Fock electron energy bands for Silicon have been obtained, and the energy dependent imaginary part of the dielectric constant has been obtained from the theoretical Hartree-Fock results. These theoretical results are compared with experimental data and other theory. It is found that this is …
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Investigations of the quantum Hall effect in graphene
… electron gas (2DEG); we review and discuss the Hartree-Fock method which has been successfully used to investigate various aspects of the quantum Hall effect in the 2DEG. We then utilize the Hartree-Fock method to investigate the quantum Hall effect in graphene and, in particular, the occurrence …
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Physics in Screening Environments
… matrix elements.Those enter already at the Hartree-Fock level. Furthermore, asexamples of post Hartree-Fock calculations, we show second-order Green'sfunction results and many body perturbation theory results of second order.A self-contained derivation of all necessary equations has been …
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