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Showing 1 to 20 of 38 for “"Pseudopotential"”.
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Ab Initio and Pseudopotential Calculations for Diatomic Hydrides With a One-Center Numerical Basis
Made available in DSpace on 2015-05-12T21:38:37Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 7013374.PDF: 4711743 bytes, checksum: a78776b9a77e3af1638c4fdc2201b1e9 (MD5) Previous issue date: 1969
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Variational Monte Carlo estimation of the dissociation energy of CuH using correlated sampling
… the method is comparable with SCF and simple pseudopotential calculations. The dipole moment differs from the best theoretical estimate by about 50% what is again comparable with other methods (Complete Active Space SCF and pseudopotential methods).
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An investigation of pions in nuclear matter and nuclei
… relative coordinate and a realistic nucleon pseudopotential to investigate the effects of the Pauli Principle and nucleon recoil and binding, and the other fixing the positions of the nucleons to investigate the effects of two-nucleon scattering and correlations. The main results are that …
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ORGANOMETALLIC CHEMISTRY FROM THE INTERACTING QUANTUM ATOM APPROACH
… in Molecules). During the PhD studies the use of pseudopotential inside IQA was implemented allowing the study of transition metal compounds with this techniques. Furthermore IQA concepts were joined with Ponèc’s DAFH (Domain Avaraged Fermi Hole) giving the so-called IQA-EDF-DAFH analysis (EDF= …
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The phonon spectra of simple metals - higher order effects of the electron-ion interaction
… transverse modes. By modification of the local pseudopotential, a fit to the experimental data is obtained in the two-umklapp approximation. The behavior of the various contributions to the dynamical matrix as the pseudopotential and polarization potential are varied is also investigated. In …
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The second and third order elastic constants of magnesium
… and a band structure term which was derived from pseudopotential theory. The pseudopotential used was the local one proposed by Ashcroft and used by Suzuki, et al. in calculating the elastic constants of cubic metals. The only adjustable parameter was the core radius r . c The calculations were …
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Modelling of Berry phase and Fermi-level topologies for emergent quantum phenomena prediction in selected solid state systems
… theory (DFT) calculations within the plane-wave pseudopotential framework using the Quantum ESPRESSO (QE) suite. Spin-orbit coupling (SOC) is included to capture relativistic effects critical for topological properties. We generate maximally localized Wannier functions (MLWFs) with Wannier90 and …
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Full band ensemble Monte Carlo simulation of silicon devices
… simulator were computed using the empirical pseudopotential method. The ensemble Monte Carlo technique used in the simulations is described in detail. A homogeneous simulator, based on the same transport physics, is used to calibrate the device simulator as well as to indicate the …
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Relativistic theory of low energy electron diffraction
… of a relativistic KKRZ-type electron-ion-core pseudopotential. The solution of the Dirac equation inside a model crystal that consists of this potential plus a bulk and surf ace optical potential is then derived in an algebraic form. Provision is made for taking into account thermal lattice …
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Electronic and optical properties of InAs nanocrystals
An atomistic pseudopotential method is used to investigate the electronic and opti- cal properties of spherical InAs nanocrystals. Our calculated interband (valence-to- conduction) absorption spectra reproduce the features observed experimentally both qualitatively and quantitatively. The results …
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A theory of the electrical resistivity of liquid metals
… the critical point 0 This is in contrast to the pseudopotential method of Ziman and others$ which is valid only when the effective electron-ion interaction is smallo The pseudopotential method is probably val,i<;i also in the very high temperature region (near the critical pOint), so the two …
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Towards Models Mesoscale Chromatin Structure and Radiative DNA Damage via Computational Simulation
… steric interactions between nucleosomes with a pseudopotential that represents the structure's fit to experimental data. We show how this framework can be used to fit oligonucleosome structures to high-coverage Region Capture Micro-C data at several-kilobase regions of interest, evaluate the …
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Path integral Monte Carlo simulations and their relation to recent advances in nanophysics
… cores and valence electrons is modelled by a pseudopotential. The cores are treated as classical particles. Part three is on thermodynamic properties of finite systems and consists of three already published articles. While the first chapter of this part is about a recursion formula for the …
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Effect of high pressure on the Fermi surfaces of zinc and aluminum
… which utilizes the pressure dependence of the pseudopotential coefficients to predict changes in the Fermi surface cross sections with pressure. The effects predicted by this model are of the correct order of magnitude and sign to explain the experimental observations.
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Ultracold Rydberg Atoms in Structured and Disordered Environments
… ground-state atoms on the Rydberg atom, Fermi-pseudopotential was used, which simplified greatly the numerical effort. In many cases, the few-body interaction can be written down analytically which reveals the symmetry properties of the system. In the structured case, we report the first …
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Clay minerals and their gallery guests: an ab initio investigation into their interactions.
… theory studies using planewaves and the pseudopotential approximation, and the available experimental data is not necessarily directly applicable to theoretical data due in part, to the inexactness of the clay mineral composition. Consequently, in the studies presented in this thesis, as …
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Developing spectroscopic ellipsometry to study II-VI and diluted magnetic semiconductors
… calculations using a nonlocal empirical pseudopotential method. Many-body effect has to be included in the calculation of the dielectric function of CdSe to obtain good agreement with the measured spectrum. Concentration dependent spin-orbit splitting band gap .11 (x) is well explained by …
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Coarse-graining electronic behavior in condensed matter systems : from electrons to continuum elasticity
… feasible without having to make the pseudopotential approximation. This coarse-graining procedure is beneficial for the study of high pressure systems, where the response of the core region is important. With this method we study a number of solid phases of boron and reveal a number …
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Interplay between FQH Ground States, Regular Graphs, Binary Invariants, and [formula] -Algebras
… called separability. Utilizing separability, a pseudopotential Hamiltonian, refining the existing projection Hamiltonians, is proposed. This new Hamiltonian has a much higher chance of realizing a unique densest zero-energy state when the traditional projection Hamiltonians fail to do so. (3) We …
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