Bulletin of the American Physical Society

APS March Meeting 2016

Volume 61, Number 2

Monday–Friday, March 14–18, 2016; Baltimore, Maryland

Session Index

Session C20: Electronic Structure Methods II	Show Abstracts
Sponsoring Units: DCOMP Chair: Lucas Wagner, University of Illinois at Urbana-Champaign Room: 319

Monday, March 14, 2016 2:30PM - 2:42PM		C20.00001: A DMC study on FePc electronic state Tom Ichibha, Kenta Hongo, Ryo Maezono Preview Abstract
Monday, March 14, 2016 2:42PM - 2:54PM		C20.00002: An effective model for LaTiO3 using first principles quantum Monte Carlo Kiel Williams, Lucas Wagner Preview Abstract
Monday, March 14, 2016 2:54PM - 3:06PM		C20.00003: ABSTRACT WITHDRAWN Preview Abstract
Monday, March 14, 2016 3:06PM - 3:18PM		C20.00004: Electronic and structural properties of M$_3$(HITP)$_2$ (M = Ni, Cu and Co) metal-organic frameworks Orlando Silveira, Helio Chacham, Simone Alexandre Preview Abstract
Monday, March 14, 2016 3:18PM - 3:30PM		C20.00005: Band structure of correlated Sr$_2$RuO$_4$ using DFT+DMFT Olivier Gingras, Michel Côté, André-Marie Tremblay Preview Abstract
Monday, March 14, 2016 3:30PM - 3:42PM		C20.00006: A general optimization method applied to a vdW-DF functional for water Michelle Fritz, Jose M. Soler, Marivi Fernandez-Serra Preview Abstract
Monday, March 14, 2016 3:42PM - 3:54PM		C20.00007: Solvated ions as defects in liquid water: A first-principles perspective Eric Schwegler, Tuan Anh Pham, Marco Govoni, Giulia Galli Preview Abstract
Monday, March 14, 2016 3:54PM - 4:06PM		C20.00008: Evaluation of Hamaker coefficients using Diffusion Monte Carlo method Ryo Maezono, Kenta Hongo Preview Abstract
Monday, March 14, 2016 4:06PM - 4:18PM		C20.00009: Exploring Reaction Mechanism on Generalized Force Modified Potential Energy Surfaces (G-FMPES) for Diels-Alder Reaction Sanjiv Jha, Katie Brown, Gopinath Subramanian Preview Abstract
Monday, March 14, 2016 4:18PM - 4:30PM		C20.00010: Fast molecular dynamics simulations using high-order forces and nonlocal operators in real space Grady Schofield, N. Scott Bobbitt, James R. Chelikowsky Preview Abstract
Monday, March 14, 2016 4:30PM - 4:42PM		C20.00011: Real-space pseudopotential methods for calculating the vibrational Stark tuning rate Benjamin Garrett, James Chelikowsky Preview Abstract
Monday, March 14, 2016 4:42PM - 4:54PM		C20.00012: Unbiased QM/MM approach using accurate multipoles from a linear scaling DFT calculation with a systematic basis set Stephan Mohr, Luigi Genovese, Laura Ratcliff, Michel Masella Preview Abstract
Monday, March 14, 2016 4:54PM - 5:06PM		C20.00013: Large-scale All-electron Density Functional Theory Calculations using Enriched Finite Element Method Bikash Kanungo, Vikram Gavini Preview Abstract
Monday, March 14, 2016 5:06PM - 5:18PM		C20.00014: \textbf{Ultrafast Response of the Hubbard Model: Non-adiabatic TDDFT}$+$\textbf{DMFT versus Non-equilibrium DMFT Solution} Shree Ram Acharya, Volodymyr Turkowski, Talat S. Rahman Preview Abstract
Monday, March 14, 2016 5:18PM - 5:30PM		C20.00015: Improving Boundary Conditions for Electronic Structure Calculations G. A. Benesh, Roger Haydock Preview Abstract

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Bulletin of the American Physical Society

APS March Meeting 2016

Volume 61, Number 2

Monday–Friday, March 14–18, 2016; Baltimore, Maryland

Session Index

Session C20: Electronic Structure Methods II

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