Session Index

Session Q13: Ground State Density Functional Theory: Applications

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Abstracts
Sponsoring Units: DCOMP
Chair: Kieron Burke, University of California, Irvine
Room: Morial Convention Center 204


Wednesday, March 12, 2008
11:15AM - 11:27AM

 Q13.00001: Polarizabilities and Hyperpolarizabilities of Hydrogen Chains: Is Self-Interaction Correction the Key?
A. Ruzsinszky , J.P. Perdew , G.I. Csonka , G.E. Scuseria , O.A. Vydrov

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Wednesday, March 12, 2008
11:27AM - 11:39AM

 Q13.00002: Improved Description of Stereoelectronic Effects Using Semi-local Density Functional Theory
Gabor I. Csonka , John P. Perdew , Adrienn Ruzsinszky

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Wednesday, March 12, 2008
11:39AM - 11:51AM

 Q13.00003: Approximations in local hybrid density functionals
Benjamin Janesko , Gustavo Scuseria

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Wednesday, March 12, 2008
11:51AM - 12:03PM

 Q13.00004: The role of middle-range Hartree-Fock-type exchange in hybrid functionals
Thomas Henderson , Artur Izmaylov , Gustavo Scuseria , Andreas Savin

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Wednesday, March 12, 2008
12:03PM - 12:15PM

 Q13.00005: Molecular Crystals, a test system for weak bonding.
Bernard Delley , Teodora Todorova

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Wednesday, March 12, 2008
12:15PM - 12:27PM

 Q13.00006: Surface Stress and Energy of Metal Nanoclusters
Igor Vasiliev , Bharat Medasani , Young Ho Park

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Wednesday, March 12, 2008
12:27PM - 12:39PM

 Q13.00007: Applying Density Functional Theory for Atomic Vacancies in Solids
Xiaolan Zhou , John P. Perdew

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Wednesday, March 12, 2008
12:39PM - 12:51PM

 Q13.00008: Generalized LDA$+$U$+$V functional in DFT calculations for covalent systems
Vivaldo Campo , Matteo Cococcioni

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Wednesday, March 12, 2008
12:51PM - 1:03PM

 Q13.00009: Comparative Study of the Performance of DFT B3PW91 for the Prediction of Electronic Properties of Molecules
Jasma Batham , Pedro Derosa

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Wednesday, March 12, 2008
1:03PM - 1:15PM

 Q13.00010: Relativistic Density Functional Theory Calculations of the Electron Paramagnetic Resonance Parameters for Vanadyl Acetyl Acetonate and Copper Acetyl Acetonate
Laxman Mainali , Indra Sahu , Keith Earle

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Wednesday, March 12, 2008
1:15PM - 1:27PM

 Q13.00011: ABSTRACT WITHDRAWN


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Wednesday, March 12, 2008
1:27PM - 1:39PM

 Q13.00012: Functional minimization scheme for first-principles electronic structure calculations with bi-orthogonal interpolating wavelets
William Garber , Dmitri Volja , Wei Ku

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Wednesday, March 12, 2008
1:39PM - 1:51PM

 Q13.00013: An implementation of LDA+DMFT within the PAW framework: Application to SrVO3.
Bernard Amadon , Frank Lechermann , Antoine Georges

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