Advances in Density Functional Theory and Applications

Presentations

• Spin-state energetics of Fe complexes from an optimally-tuned range-separated hybrid functional

  ORAL

  March 15, 2017, 11:15 AM – March 15, 2017, 11:27 AM

  Authors

  • Georgia Prokopiou

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel

  • Leeor Kronik

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel

  View abstract →

• High throughput optimization of Fermi-orbital descriptors

  ORAL

  March 15, 2017, 11:27 AM – March 15, 2017, 11:39 AM

  Authors

  • Der-You Kao

    • Physics Department, Central Michigan University

  • Koblar Jackson

    • Physics Department and Science of Advanced Materials Ph.D. Program, Central Michigan University

  View abstract →

• Modeling of the exact exchange derivative discontinuity in semi-local potentials

  ORAL

  March 15, 2017, 11:39 AM – March 15, 2017, 11:51 AM

  Authors

  • Alexander Lindmaa

    • Linköping University

  • Rickard Armiento

    • Linköping University
    • Linkoping Univ - Linkoping

  View abstract →

• Generalized Gradient Approximation for Exchange-Correlation Free Energy

  ORAL

  March 15, 2017, 11:51 AM – March 15, 2017, 12:03 PM

  Authors

  • Valentin Karasiev

    • Physics and QTP, Univ. Florida

  • James Dufty

    • Physics, Univ. Florida
    • University of Florida

  • Samuel B Trickey

    • Physics and QTP, Univ. Florida
    • University of Florida

  View abstract →

• Towards a kinetic energy density functional for the water molecule

  ORAL

  March 15, 2017, 12:03 PM – March 15, 2017, 12:15 PM

  Authors

  • Omololu Akin-Ojo

    • Department of Physics, Univ. of Ibadan

  • Doyin Shittu

    • Department of Physics, Univ. of Ibadan

  View abstract →

• General degeneracy in density functional perturbation theory

  ORAL

  March 15, 2017, 12:15 PM – March 15, 2017, 12:27 PM

  Authors

  • Mark Palenik

    • Naval Research Lab

  • Brett Dunlap

    • Naval Research Lab

  View abstract →

• Stacking van der Waals materials

  ORAL

  March 15, 2017, 12:27 PM – March 15, 2017, 12:39 PM

  Authors

  • Predrag Lazic

    • Rudjer Boskovic Institute

  View abstract →

• Adsorption of TNT, DNAN, NTO, FOX7 and NQ onto Cellulose, Chitin and Cellulose Triacetate. Insights from Density Functional Theory Calculations

  ORAL

  March 15, 2017, 12:39 PM – March 15, 2017, 12:51 PM

  Authors

  • Guido Todde

    • Univ of Southern Mississippi

  • Sanjiv Jha

    • Univ of Southern Mississippi

  • Gopinath Subramanian

    • Univ of Southern Mississippi

  • Manoj Shukla

    • Engineer Research and Development Center, Vicksburg, MS 39180, USA

  View abstract →

• Ab-initio studies of nitrogen-vacancy impurity complexes in diamond

  ORAL

  March 15, 2017, 12:51 PM – March 15, 2017, 1:03 PM

  Authors

  • Alejandro Gallo

    • Max-Planck Institute for solid state research

  • Andreas Grüneis

    • Max-Planck Institute for solid state research

  View abstract →

• The stability of DOTA-chelated radiopharmaceuticals within $^{225}$Ac decay pathway studied with density functional theory.

  ORAL

  March 15, 2017, 1:03 PM – March 15, 2017, 1:15 PM

  Authors

  • Aleksandra Karolak

    • H. Lee Moffitt Cancer Center and Research Institute

  • Artem Khabibullin

    • University of South Florida

  • Mikalai Budzevich

    • H. Lee Moffitt Cancer Center and Research Institute

  • M. Martinez

    • H. Lee Moffitt Cancer Center and Research Institute

  • Michael Doliganski

    • H. Lee Moffitt Cancer Center and Research Institute

  • Mark McLaughlin

    • H. Lee Moffitt Cancer Center and Research Institute

  • Lilia Woods

    • University of South Florida
    • Department of Physics, University of South Florida
    • H. Lee Moffitt Cancer Center and Research Institute

  • David Morse

    • H. Lee Moffitt Cancer Center and Research Institute

  View abstract →

• Stability of Finite Subspaces in Density Functional Theory: Application to Simple Atoms

  ORAL

  March 15, 2017, 1:15 PM – March 15, 2017, 1:27 PM

  Authors

  • P. Iza

    • Departamento de F\'{\i}sica, Escuela Superior Polit\'ecnica del Litoral, ESPOL.

  • F.J. Torres

    • Departamento de Qu\'imica e Ingenier\'ia Qu\'imica, Universidad San Francisco de Quito, USFQ.

  • E. V. Lude\~na

    • Center of Nanotechnology Research and Development, CIDNA, Escuela Superior Polit\'ecnica del Litoral, ESPOL.

  • Y. Carrillo

    • Departamento de Qu\'imica e Ingenier\'ia Qu\'imica, Universidad San Francisco de Quito, USFQ.

  • L. Rinc\'on

    • Departamento de Qu\'imica e Ingenier\'ia Qu\'imica, Universidad San Francisco de Quito, USFQ.

  • D. Zambrano

    • Departamento de F\'{\i}sica, Escuela Superior Polit\'ecnica del Litoral, ESPOL.

  View abstract →

• Tuning the band structures of self-activated luminescence materials for white- emission and biological application.

  ORAL

  March 15, 2017, 1:27 PM – March 15, 2017, 1:39 PM

  Authors

  • Junying Zhang

    • BeiHang University

  View abstract →

• Visualizing Chemical Bonds in Synthetic Molecules

  ORAL

  March 15, 2017, 1:39 PM – March 15, 2017, 1:51 PM

  Authors

  • Laura C. Collins

    • Univ of Notre Dame

  • Anthony Ruth

    • Univ of Notre Dame

  • David B. Green

    • Univ of Notre Dame

  • Boldizsar Janko

    • Univ of Notre Dame

  • Kenjiro K. Gomes

    • Univ of Notre Dame

  View abstract →

• Molecules Without Atoms

  ORAL

  March 15, 2017, 1:51 PM – March 15, 2017, 2:03 PM

  Authors

  • Anthony Ruth

    • Univ of Notre Dame

  • Laura Collins

    • Univ of Notre Dame

  • Kenjiro Gomes

    • Univ of Notre Dame

  • Boldizsar Janko

    • University of Notre Dame
    • Univ. of Notre Dame
    • Univ of Notre Dame

  View abstract →

• Error sources in transition matrix Ising Model calculations

  ORAL

  March 15, 2017, 2:03 PM – March 15, 2017, 2:15 PM

  Authors

  • David Yevick

    • Univ of Waterloo

  View abstract →