D
Donald E Ellis
Researcher at Northwestern University
Publications - 278
Citations - 10036
Donald E Ellis is an academic researcher from Northwestern University. The author has contributed to research in topics: Electronic structure & Hyperfine structure. The author has an hindex of 48, co-authored 278 publications receiving 9734 citations. Previous affiliations of Donald E Ellis include Massachusetts Institute of Technology & Chalmers University of Technology.
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Discrete Variational Method for the Energy-Band Problem with General Crystal Potentials
TL;DR: In this paper, a variational method for efficiently calculating energy bands and charge densities in solids is presented; the method can be viewed as a weighted local energy procedure or alternately as a numerical integration scheme.
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Calculations of molecular ionization energies using a self‐consistent‐charge Hartree–Fock–Slater method
Andrew S. Rosen,Andrew S. Rosen,Donald E Ellis,H. Adachi,H. Adachi,F. W. Averill,F. W. Averill +6 more
TL;DR: In this paper, a numerical-variational method for performing self-consistent molecular calculations in the Hartree-Fock-Slater (HFS) model is presented, where wavefunctions are expanded in terms of basis sets constructed from numerical HFS solutions of selected one-center atom-like problems.
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Electronic Band Structure and Optical Properties of Graphite from a Variational Approach
Gayle S. Painter,Donald E Ellis +1 more
TL;DR: In this article, the electronic band structure of graphite has been calculated from an ab initio variational approach using a linear-combination of atomic-orbitals (LCAO) basis of Bloch states, including nonspherical terms in the one-electron crystal potential.
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An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl4
F. W. Averill,Donald E Ellis +1 more
TL;DR: The use of numerical solutions to atom-like single site potentials as a basis for molecular orbital calculations is investigated in this article, where the atomic Hamiltonian is modified by adding a potential well to induce additional discrete levels with the desired spatial characteristics.
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Efficient and accurate expansion methods for molecules in local density models
B. Delley,Donald E Ellis +1 more
TL;DR: In this paper, a selfconsistent multicenter-multipolar (SCM) representation of the density is introduced, which allows calculation of the Coulomb and exchange correlation potentials to any desired level of precision.