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Showing 1 to 20 of 50 for “"configuration interaction"”.
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Constrained Density-Functional Theory--Configuration Interaction
… "Constrained Density Functional Theory-- Configuration Interaction" (CDFT-CI), which builds upon the computational strengths of Density Functional Theory and improves upon it by including higher level treatments of electronic correlation which are not readily available in …
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The effects of configuration interaction on the hyperfine structure
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Physics, 1951.
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Charge transport, configuration interaction and Rydberg states under density functional theory
… states and to characterize diabatic electronic configurations and couplings. We simulate electron transport in a molecular wire using real-time time-dependent density functional theory in order to study the conduction of the wire. We also use constrained density functional theory to obtain …
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Efficient Fock Space Configuration Interaction Approaches For Large Strongly Correlated Systems
… in these types of systems, they are often multiconfigurational in nature, making them difficult to model with tradi- tional single-reference approaches. Methods to handle these types of strongly correlated systems have been developed but often have significant drawbacks, and so these molecules …
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A configuration interaction study of the electronic states of the water molecule
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Physics, 1962.
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Exploring the Electronic Structure of Strongly Correlated Molecular Systems using Tensor Product Selected Configuration Interaction
… referring to the need for a large number of configurations to properly model the chemistry. These systems can not be solved exactly, thus various approximations must be made. A set of methods that take advantage of truncating only the unimportant configurations to solve these challenging …
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The use of spin-pure and non-orthogonal Hilbert spaces in Full Configuration Interaction Quantum Monte-Carlo
Full Configuration Interaction Quantum Monte–Carlo (FCIQMC) al- lows for exact results to be obtained for the ground state of a system within a finite-basis approximation of the Schrödinger equation. Work- ing within imposed symmetry constraints permits dramatic reductions in the size and internal …
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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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Finite-Difference and Analytic-Gradient Approaches for Simulating Vibrational Circular Dichroism Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction
… towards the elucidation of molecular absolute configuration. As a result of the complex relationships involved in light-matter interactions, theoretical simulation is required to interpret experimental results. In this work, we focus on improving the accuracy and efficiency of simulating VCD …
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Machine Learning Coupled Potential Energy Surfaces
… first validated at the ab initio multi-reference configuration interaction (MRCI) level of theory for various molecules. We examine the ability of the proposed model to accurately reproduce energies near a minimum energy conical intersection (MECI) and analyze its performance in capturing seams of …
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Accelerating and Converging Stochastic Quantum Chemistry
… as coupled cluster Monte Carlo (CCMC) or full configuration interaction quantum Monte Carlo (FCIQMC) have made highly accurate energy calculations possible that are not accessible to the corresponding deterministic methods (full configuration interaction and coupled cluster) at the same …
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DEVELOPMENT OF HIGH LEVEL AB INITIO METHODS TO DESCRIBE NONADIABATIC EVENTS AND APPLICATIONS TO THE EXCITED STATES OF SMALL BIOLOGICAL MOLECULES
… high level methods, such as Multi-Reference Configuration Interaction (MRCI), are applicable to large molecular systems. Thus, to effectively study these systems, compromises must be made. In this work, two different approaches are taken to study the photophysical properties of systems such …
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Optimization of the valence energy variance of the CuH molecule
… comparable to those from the single and double configuration interaction (SDCI) method.
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Projector Quantum Monte Carlo Methods for Linear and Non-linear Wavefunction Ansatzes
… inspired by a prior application of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method to the three-band ($p-d$) Hubbard model. Through repeated stochastic application of a projector FCIQMC projects out a stochastic description of the Full Configuration Interaction (FCI) …
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A tensor product decomposition of the many-electron Hamiltonian
… kets rather than Slater determinants or configuration state functions and is equivalent to a full configuration interaction expansion. The approach suggests compact storage schemes and algorithms which are naturally suited to parallel and pipelined machines. Sample calculations for small …
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Beschreibung angeregter Molekülzustände in komplex strukturierter Umgebung durch einen effizienten, individuell selektierenden MRCI-Algorithmus gekoppelt an ein molekularmechanisches Kraftfeld
… up the individually selecting multi-refernce configuration interaction (IS/MRCI) scheme by Tavan and Schulten (1980) by a new grahical algorithm and (ii) take use of recently developed semimempirical valence shell models (Thiel 1997) which are well suited for excited electronic states. The …
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One and two photon absorption of atoms and ions
… the Cowan suite of codes, based on Hartree-Fock configuration interaction methods, were performed to generate synthetic spectra for comparison with experimental results.
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Theoretical studies on organic semiconductors
… under conditions in which theelectron - la ttice interactions are both strong and weak, and forwhich the crystal wave function may be represented respectively bylocalized molecular wave functions, and by Bloch sums of molecularwave functions within the crystal.The use of molecular orbitals based …
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Electron transfer in solution : nonadiabatic dynamics and applications to catalysis
… by constrained density functional theory with configuration interaction (CDFT-CI). The nonadiabatic electron transfer methods developed and applied in this work will contribute to a relatively sparse computational toolkit for studying challenging problems in photochemical electron transfer, …
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