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This article may be used for research, teaching and private study purposes. Any substantial or systematic reproduction, redistribution , reselling , loan or sub-licensing, systematic supply or distribution in any form to anyone is expressly forbidden. The publisher does not give any warranty express or implied or make any representation that the contents… (More)

Qing Peng,1 Xu Zhang,1 Linda Hung,2 Emily A. Carter,3 and Gang Lu1,* 1Department of Physics and Astronomy, California State University Northridge, Northridge, California, USA 2Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey, USA 3Department of Mechanical and Aerospace Engineering, Princeton University,… (More)

- Linda Hung, Chen Huang, Ilgyou Shin, Gregory S. Ho, Vincent L. Lignères, Emily A. Carter
- Computer Physics Communications
- 2010

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- MoHan Chen, Junchao Xia, +4 authors Emily A. Carter
- Computer Physics Communications
- 2015

Orbital-free density functional theory (OFDFT) is a linear-scaling first-principles quantum mechanics method used to calculate the ground-state energy of a given system. Here we present a new version of PRinceton Orbital-Free Electronic Structure Software (PROFESS) with new features. First, PROFESS 3.0 provides a set of new kinetic energy density… (More)

Orbital-free density functional theory (OFDFT) is a quantum mechanical method in which the energy of a material depends only on the electron density and ionic positions. We examine some popular algorithms for optimizing the electron density distribution in OFDFT, explaining their suitability, benchmarking their performance, and suggesting some improvements.… (More)

- Linda Hung, Fabien Bruneval, Kopinjol Baishya, Serdar Öğüt
- Journal of chemical theory and computation
- 2017

Energies from the GW approximation and the Bethe-Salpeter equation (BSE) are benchmarked against the excitation energies of transition-metal (Cu, Zn, Ag, and Cd) single atoms and monoxide anions. We demonstrate that best estimates of GW quasiparticle energies at the complete basis set limit should be obtained via extrapolation or closure relations, while… (More)

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