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Showing 1 to 20 of 159 for “"fock"”.
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The Fock-Schwartz spin representation space
… study a family of Sobolev-like subspaces (the “FockSobolev spaces”) and the corresponding Schwartz-like space (the “Fock-Schwartz space”) arising from the infinite-dimensional spin representation constructed by Pressley and Segal. In particular, we study the infinitesimal actions of the group of …
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Approximate Spin Extended Hartree-Fock theory
… 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 description …
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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
… 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 resulting …
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Holomorphic Hartree-Fock Theory: Moving Beyond the Coulson-Fischer Point
… (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 the …
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On Symmetry of Multiple Self-Consistent-Field Hartree–Fock Solutions
… 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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Efficient Fock Space Configuration Interaction Approaches For Large Strongly Correlated Systems
… In this work, we discuss the application of Fock-space CI approaches to large transition metal complexes. First, we introduce a novel formalism which combines the spin-flip (SF), ioniza- tion potential (IP), and electron affinity (EA) approaches. This redox spin-flip approach, the restricted …
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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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Controllability of Open Quantum Optical Systems: Photon Fock States in a Cavity
<p>There has always been a significant interest in using optical systems to control quantum phenomena. A major barrier to controllability of quantum optical systems is the fact that the systems are usually innite dimensional open systems, two cases which have mostly negative controllability …
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Spin projection of semi-empirical and ab initio unrestricted Hartree-Fock wavefunctions
… 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. The …
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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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Developing and Characterizing Sources of Quantum States of Light: from Single Photons to Million-Photon Fock States
… states of light. Chief among these states are Fock states, the fundamental eigenstates of the electromagnetic Hamiltonian with a perfectly-defined photon number. Decades of research have been devoted to producing Fock states, but no known source can produce Fock states at macroscopic …
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Ab initio Hartree-Fock and many body perturbation theory calculation of the energies of the excited states of some materials
… 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
… 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 p-benzoquinone …
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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 is …
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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 is …
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