Fock-exchange for periodic structures in the real-space formalism and the KLI approximation (Journal Article) Physical Chemistry Chemical Physics, 17 , pp. 31510, 2015. |
An auxilliary grid method for the calculation of electrostatic terms in density functional theory on a real-space grid (Journal Article) Physical Chemistry Chemical Physics, 17 , pp. 31550, 2015. |
Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations (Journal Article) J. Chem. Phys. (Special issue on Density Functional Theory), 140 , pp. 18A540, 2014. |
First-principles real-space study of electronic and optical excitations in rutile TiO2 nanocrystals (Journal Article) Physical Review B, 90 , pp. 165424, 2014. |
Real-space method for highly parallelizable electronic transport calculations (Journal Article) Phys. Rev. B, 90 , pp. 035445, 2014. |
Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally-tuned range-separated hybrid functional (Journal Article) J. Chem. Theo. Comp., 10 , pp. 1934, 2014. |
Dopant binding energies in P-doped Ge[110] nanowires using real-space pseudopotentials (Journal Article) Phys. Rev. B, 89 , pp. 075419, 2014. |
An effective capacitance model for computing the electronic properties of charged defects in crystals (Journal Article) Comp. Phys. Comm, 185 , pp. 1564, 2014. |
Chebyshev-filtered subspace iteration method free of sparse diagonalization for solutions of the Kohn-Sham equation (Journal Article) J. of Comp. Phys., 274 , pp. 770, 2014. |
Magnetic properties of Fe/Cu co-doped ZnO Nanocrystals (Journal Article) J. Phys. Chem Lett., 3 , pp. 2009, 2012. |
Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units (Journal Article) Org. Electr., 13 , pp. 3165, 2012. |
Mechanical and electronic properties of strained Ge nanowires using ab initio real-space pseudopotentials (Journal Article) Phys. Rev. B, pp. 115331, 2012. |
A spectrum slicing method for the Kohn-Sham problem (Journal Article) Comp. Phys. Commun., 183 , pp. 497, 2012. |
Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units (Journal Article) J. Am. Chem. Soc., 133 , pp. 18634, 2011. |
Tools for Predicting Nanomaterial Properties (Journal Article) Handbook of Nanophysics, 1 , pp. 3, 2011. |
An effective one-particle theory for formation energies in doping Si nanostructures (Journal Article) Appl. Phys. Lett., 98 , pp. 133116, 2011. |
First-Principles Calculations of Lattice-Strained Core-Shell Nanocrystals (Journal Article) Physical Review B, 84 , pp. 075311, 2011. |
Multidimensional nanoscale materials from fused quantum dots (Journal Article) Phys. Rev. B, 84 , pp. 205326, 2011. |
Computational studies of doped nanostructures (Journal Article) Rep. Prog. Phys., 74 , pp. 046501, 2011. |
Efficient n-type doping of zinc-blende III-V semiconductor quantum dots (Journal Article) Phys. Rev. B, 81 , pp. 121307, 2010. |
PublicationsJim Chelikowsky2023-02-06T22:14:56+00:00