Bulletin of the American Physical Society

APS March Meeting 2017

Volume 62, Number 4

Monday–Friday, March 13–17, 2017; New Orleans, Louisiana

Session Index

Session L26: Advances in Density Functional Theory and Applications	Show Abstracts
Sponsoring Units: DCP Chair: Spiridoula Matsika, Temple University Room: 289

Wednesday, March 15, 2017 11:15AM - 11:27AM		L26.00001: Spin-state energetics of Fe complexes from an optimally-tuned range-separated hybrid functional Georgia Prokopiou, Leeor Kronik Preview Abstract
Wednesday, March 15, 2017 11:27AM - 11:39AM		L26.00002: High throughput optimization of Fermi-orbital descriptors Der-You Kao, Koblar Jackson Preview Abstract
Wednesday, March 15, 2017 11:39AM - 11:51AM		L26.00003: Modeling of the exact exchange derivative discontinuity in semi-local potentials Alexander Lindmaa, Rickard Armiento Preview Abstract
Wednesday, March 15, 2017 11:51AM - 12:03PM		L26.00004: Generalized Gradient Approximation for Exchange-Correlation Free Energy Valentin Karasiev, James Dufty, Samuel Trickey Preview Abstract
Wednesday, March 15, 2017 12:03PM - 12:15PM		L26.00005: Towards a kinetic energy density functional for the water molecule Omololu Akin-Ojo, Doyin Shittu Preview Abstract
Wednesday, March 15, 2017 12:15PM - 12:27PM		L26.00006: General degeneracy in density functional perturbation theory Mark Palenik, Brett Dunlap Preview Abstract
Wednesday, March 15, 2017 12:27PM - 12:39PM		L26.00007: Stacking van der Waals materials Predrag Lazic Preview Abstract
Wednesday, March 15, 2017 12:39PM - 12:51PM		L26.00008: Adsorption of TNT, DNAN, NTO, FOX7 and NQ onto Cellulose, Chitin and Cellulose Triacetate. Insights from Density Functional Theory Calculations Guido Todde, Sanjiv Jha, Gopinath Subramanian, Manoj Shukla Preview Abstract
Wednesday, March 15, 2017 12:51PM - 1:03PM		L26.00009: Ab-initio studies of nitrogen-vacancy impurity complexes in diamond Alejandro Gallo, Andreas Grüneis Preview Abstract
Wednesday, March 15, 2017 1:03PM - 1:15PM		L26.00010: The stability of DOTA-chelated radiopharmaceuticals within $^{225}$Ac decay pathway studied with density functional theory. Aleksandra Karolak, Artem Khabibullin, Mikalai Budzevich, M. Martinez, Michael Doliganski, Mark McLaughlin, Lilia Woods, David Morse Preview Abstract
Wednesday, March 15, 2017 1:15PM - 1:27PM		L26.00011: Stability of Finite Subspaces in Density Functional Theory: Application to Simple Atoms P. Iza, F.J. Torres, E. V. Lude\~na, Y. Carrillo, L. Rinc\'on, D. Zambrano Preview Abstract
Wednesday, March 15, 2017 1:27PM - 1:39PM		L26.00012: Tuning the band structures of self-activated luminescence materials for white- emission and biological application. Junying Zhang Preview Abstract
Wednesday, March 15, 2017 1:39PM - 1:51PM		L26.00013: Visualizing Chemical Bonds in Synthetic Molecules Laura C. Collins, Anthony Ruth, David B. Green, Boldizsar Janko, Kenjiro K. Gomes Preview Abstract
Wednesday, March 15, 2017 1:51PM - 2:03PM		L26.00014: Molecules Without Atoms Anthony Ruth, Laura Collins, Kenjiro Gomes, Boldizsar Janko Preview Abstract
Wednesday, March 15, 2017 2:03PM - 2:15PM		L26.00015: Error sources in transition matrix Ising Model calculations David Yevick Preview Abstract

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Bulletin of the American Physical Society

APS March Meeting 2017

Volume 62, Number 4

Monday–Friday, March 13–17, 2017; New Orleans, Louisiana

Session Index

Session L26: Advances in Density Functional Theory and Applications

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