99 entries « 2 of 5 »

Natan, A

Fock-exchange for periodic structures in the real-space formalism and the KLI approximation (Journal Article)

Physical Chemistry Chemical Physics, 17 , pp. 31510, 2015.


Zuzovski, M; Boag, A; Natan, A

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.


Kraisler, E; Kronik, L

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.


Hung, L; Baishya, K; Ogut, S

First-principles real-space study of electronic and optical excitations in rutile TiO2 nanocrystals (Journal Article)

Physical Review B, 90 , pp. 165424, 2014.


Feldman, B; Seideman, T; Hod, O; Kronik, L

Real-space method for highly parallelizable electronic transport calculations (Journal Article)

Phys. Rev. B, 90 , pp. 035445, 2014.


Egger, D A; Weismann, S; Refaely-Abramson, S; Sharifzadeh, S; Dauth, M; Baer, R; ü, S K; Neaton, J B; Zojer, E; Kronik, L

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.


Lee, A J; Chan, T -L; Chelikowsky, J R

Dopant binding energies in P-doped Ge[110] nanowires using real-space pseudopotentials (Journal Article)

Phys. Rev. B, 89 , pp. 075419, 2014.


Chan, T -L; Lee, A; Chelikowsky, J R

An effective capacitance model for computing the electronic properties of charged defects in crystals (Journal Article)

Comp. Phys. Comm, 185 , pp. 1564, 2014.


Zhou, Y; Chelikowsky, J R; Saad, Y

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.


Viswanatha, R; Naveh, D; Chelikowsky, J R; Kronik, L; Sarma, D D

Magnetic properties of Fe/Cu co-doped ZnO Nanocrystals (Journal Article)

J. Phys. Chem Lett., 3 , pp. 2009, 2012.


Rissner, F; Natan, A; Egger, D A; Hofmann, O T; Kronik, L; Zojer, E

Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units (Journal Article)

Org. Electr., 13 , pp. 3165, 2012.


Lee, A J; Kim, M; Lena, C; Chelikowsky, J R

Mechanical and electronic properties of strained Ge nanowires using ab initio real-space pseudopotentials (Journal Article)

Phys. Rev. B, pp. 115331, 2012.


Schofield, G; Chelikowsky, J R; Saad, Y

A spectrum slicing method for the Kohn-Sham problem (Journal Article)

Comp. Phys. Commun., 183 , pp. 497, 2012.


Rissner, F; Egger, D A; Natan, A; Korzdorfer, T; Kummel, S; Kronik, L; Zojer, E

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.


Chelikowsky, J R

Tools for Predicting Nanomaterial Properties (Journal Article)

Handbook of Nanophysics, 1 , pp. 3, 2011.


Chan, T L; Chelikowsky, J R; Zhang, S B

An effective one-particle theory for formation energies in doping Si nanostructures (Journal Article)

Appl. Phys. Lett., 98 , pp. 133116, 2011.


Khoo, K H; Arantes, J T; Chelikowsky, J R; Dalpian, G M

First-Principles Calculations of Lattice-Strained Core-Shell Nanocrystals (Journal Article)

Physical Review B, 84 , pp. 075311, 2011.


Tortajada, L; Besteiro, L V; Tiago, M L; Gallego, L J; Chelikowsky, J R; Alemany, M M G

Multidimensional nanoscale materials from fused quantum dots (Journal Article)

Phys. Rev. B, 84 , pp. 205326, 2011.


Chelikowsky, J R; Chan, T L; Alemany, M M G; Dalpian, G

Computational studies of doped nanostructures (Journal Article)

Rep. Prog. Phys., 74 , pp. 046501, 2011.


Besteiro, L V; Tortajada, L; Tiago, M L; Gallego, L J; Chelikowsky, J R; Alemany, M M G

Efficient n-type doping of zinc-blende III-V semiconductor quantum dots (Journal Article)

Phys. Rev. B, 81 , pp. 121307, 2010.


99 entries « 2 of 5 »