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Showing 1 to 20 of 52 for “"self-consistent field"”.
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Three Dimensional Pseudospectral Self -Consistent Field Approximation
For the eigenvalue problem, a novel variant of Davidson's method, or spectrally localized Arnoldi's method, is used. The full-size problem is projected onto Krylov subspaces of limited size with an explicitly orthogonalized basis. The smaller-size projected problem is solved using LAPACK library …
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An Approximate Self Consistent Field Method for Transition-Metal Complexes
Made available in DSpace on 2015-05-12T22:35:26Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 7121242.PDF: 2852812 bytes, checksum: 238c9664593676674fd60bf7c89a6a96 (MD5) Previous issue date: 1971
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On Symmetry of Multiple Self-Consistent-Field Hartree–Fock Solutions
… 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 solutions can be located. However, there has not been much …
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Self-assembly of Block Polymers: Self-Consistent Field Theory and Monte-Carlo Simulations
Block polymers are a class of soft materials that self-assemble at mesoscopic length scales to form a wide variety of ordered structures. The resulting nanostructures have been instrumental in the development of several advanced technologies such as separation membranes and photonic crystals. This …
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From Hartree Product to Kohn-Sham and Beyond: Exploring Self-Interaction in Self-Consistent Field Methods
Self-interaction error (SIE) is a commonly known problem that most Kohn-Sham density functional theory (KS-DFT) approximate functionals display to varying extents. It originates from the incomplete cancellation of the Coulomb self-repulsion by the approximate exchange functionals. This is one of …
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A Study of the Helium Atom - Hydrogen Molecule System Employing the Self-Consistent Field and Configuration Interaction Methods
Made available in DSpace on 2014-12-09T17:36:25Z (GMT). No. of bitstreams: 1 7000861.pdf: 2369809 bytes, checksum: 83cdda81176ae6ec382c45bc54510f25 (MD5) Previous issue date: 1969
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Using Covalent and Non-Covalent Chemistry to Control Properties of Single -Walled Carbon Nanotubes
… and nature of silicon oxide surface chemistry. Self-consistent field theory for polymer systems is applied and describes the effect of functionalization on SWNT adsorption thermodynamics.
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Charge transport, configuration interaction and Rydberg states under density functional theory
… Lastly, we use eDFT, an excited-state self-consistent-field method, to determine the energies of excited Rydberg atomic states.
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Self-assembly of silicon-containing triblock copolymer and terpolymers
The block copolymer (BCP) self-assembly has garnered significant interest due to its ability to generate periodic nanostructures with a variety of morphologies. Compared to diblock copolymers that have been extensively studied to form the conventional morphologies such as spheres, cylinders, and …
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Taming the Inverse and Forward Problems in Density Functional Theory
… iterates an initial guess density to a \textit{self-consistent} density (the solution). A new framework is presented for evaluating the performance of self-consistent field methods in Kohn–Sham DFT. The aims of this work are two-fold. First, we explore the properties of Kohn–Sham DFT as it …
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Disentangle model differences and fluctuation effects in DPD simulations of diblock copolymers
… simulation results were compared and found to be consistent with the phase diagram for the "standard model" of continuous Gaussian chains with Dirac δ-function interactions obtained from self-consistent field (SCF) calculations. Since SCF theory is a mean-field theory neglecting system …
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Mesoscale modelling of block copolymer systems
… to the external influences such as electric field, shear flow, confining surfaces and nanoparticles. The thesis results prove that CDS can describe such complex phenomena rather well and therefore, is a complementary method to other more elaborate techniques. The thesis provides a ground for …
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Nonadiabatic Dynamics of Cis-Trans Photoisomerization --- a First Principles Study
… the accurate multi-state complete active space self consistent field method is also presented. Finally, the possibility of using video game consoles as low cost, high performance tools for the study of photochemistry and scientific computing in general. These various methods are applied to study …
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Theoretical investigation of Stokes shifts and reaction pathways
… devices. In this work, we explore how the delta self-consistent field method performs for the calculation of Stokes shifts for conjugated dyes. We also develop a new reaction path finding method which uses a combination of trigonometric functions and information about the initial and final states …
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Excited states and electron transfer in solution : models based on density functional theory
… aqueous zinc. Second, we discover that the delta-self-consistent-field ([Delta]SCF) approach to excited states in DFT offers accuracy comparable to that of the better-established but more indirect linear-response time-dependent DFT approach, and we offer some justification for the similarity. …
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A comprehensive ab initio study of gallium and arsenic containing molecules
… small gallium hydrides are carried out at the self consistent field (SCF) Hartree-Fock level of theory, using analytic energy gradients for rapid geometry optimization. In addition, the SCF results are compared with theoretical predictions obtained at the coupled cluster level of theory …
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Accelerating vibrational free energy calculations for anharmonic crystals
… solids, focussing in particular on vibrational self-consistent field theory (VSCF). Firstly, the mathematical framework within which vibrational modelling takes place is detailed. The approximations which must be made are introduced, and the limitations imposed by these approximations are …
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Semi-Empirical Lifetimes for High-Energy Rydberg States of ¹³³Cs Neutral Cesium in a Blackbody Radiation Field
… derivation of the unrestricted Hartree-Fock self-consistent field (SCF) method, the radial Schrödinger equation, and the Numerov method of numerical integration. We present a table of select numerical results from this calculation, along with a comprehensive list of experimental data acquired …
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Surfactant Adsorption during Collisions of Colloidal Particles: A Study with Atomic Force Microscopy (AFM)
… between two glass surfaces. In addition, self-consistent field theory (SCF) is used to calculate the adsorption profiles and interaction energies when two solid surfaces are brought into close proximity. Addition of surfactant is shown to affect the surface forces when lateral surfactant …
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From Nanoplates to Bottlebrushes: Engineering Thermodynamics in Polymer Nanocomposites
… which is affected by the nanoparticle itself as well as the overall polymer melt, providing two design routes. This dissertation explores PNCs through two distinctive systems: (1) nanoplates grafted with polymers in a linear diblock copolymer matrix and (2) bare nanospheres in a …
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