Electronic Structure Methods II
ORAL · C20 ·
Presentations
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A DMC study on FePc electronic state
ORAL
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Authors
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Tom Ichibha
- Japan Adv Inst of Sci and Tech
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Kenta Hongo
- School of Information Science, JAIST, Japan
- Japan Adv Inst of Sci and Tech
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Ryo Maezono
- Japan Adv Inst of Sci and Tech
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An effective model for LaTiO3 using first principles quantum Monte Carlo
ORAL
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Authors
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Kiel Williams
- Univ of Illinois - Urbana
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Lucas Wagner
- University of Illinois at Urbana Champaign
- University of Illinois at Urbana-Champaign
- Univ of Illinois - Urbana
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ABSTRACT WITHDRAWN
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Electronic and structural properties of M$_3$(HITP)$_2$ (M = Ni, Cu and Co) metal-organic frameworks
ORAL
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Authors
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Orlando Silveira
- Federal University of Minas Gerais
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Helio Chacham
- Federal University of Minas Gerais
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Simone Alexandre
- Federal University of Minas Gerais
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Band structure of correlated Sr$_2$RuO$_4$ using DFT+DMFT
ORAL
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Authors
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Olivier Gingras
- Univ of Montreal
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Michel Côté
- Univ of Montreal
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André-Marie Tremblay
- Univ of Sherbrooke
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A general optimization method applied to a vdW-DF functional for water
ORAL
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Authors
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Michelle Fritz
- Universidad Autonoma de Madrid
- Universidad Autónoma de Madrid
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Jose M. Soler
- Universidad Autonoma de Madrid
- Universidad Autónoma de Madrid
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Marivi Fernandez-Serra
- Stony Brook University
- State Univ of NY- Stony Brook
- SUNY-Stony Brook
- Stony Brook University, USA
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Solvated ions as defects in liquid water: A first-principles perspective
ORAL
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Authors
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Eric Schwegler
- Lawrence Livermore Natl Lab
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Tuan Anh Pham
- Lawrence Livermore Natl Lab
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Marco Govoni
- University of Chicago
- Institute for Molecular Engineering, University of Chicago
- Institute for Molecular Engineering-The University of Chicago, and Argonne National Laboratory
- Institute for Molecular Engineering, University of Chicago and Argonne National Laboratory
- Institute for Molecular Engineering, University of Chicago & Argonne National Laboratory
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Giulia Galli
- Institute for Molecular Engineering, University of Chicago
- University of Chicago
- Institute for Molecular Engineering, the University of Chicago
- Univ of Chicago
- Institute for Molecular Engineering University of Chicago
- Institute for Molecular Engineering-The University of Chicago, and Argonne National Laboratory
- Institute for Molecular Engineering, The University of Chicago
- Institute for Molecular Engineering, University of Chicago & Argonne National Laboratory
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Evaluation of Hamaker coefficients using Diffusion Monte Carlo method
ORAL
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Authors
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Ryo Maezono
- School of Information Science, JAIST, Japan
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Kenta Hongo
- School of Information Science, JAIST, Japan
- Japan Adv Inst of Sci and Tech
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Exploring Reaction Mechanism on Generalized Force Modified Potential Energy Surfaces (G-FMPES) for Diels-Alder Reaction
ORAL
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Authors
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Sanjiv Jha
- Univ of Southern Mississippi
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Katie Brown
- Auburn University
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Gopinath Subramanian
- Univ of Southern Mississippi
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Fast molecular dynamics simulations using high-order forces and nonlocal operators in real space
ORAL
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Authors
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Grady Schofield
- Univ of Texas, Austin
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N. Scott Bobbitt
- Univ of Texas, Austin
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Jim Chelikowsky
- Univ of Texas, Austin
- UT Austin
- The University of Texas at Austin
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Real-space pseudopotential methods for calculating the vibrational Stark tuning rate
ORAL
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Authors
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Benjamin Garrett
- University of Texas at Austin
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James Chelikowsky
- University of Texas at Austin
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Unbiased QM/MM approach using accurate multipoles from a linear scaling DFT calculation with a systematic basis set
ORAL
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Authors
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Stephan Mohr
- Barcelona Supercomputing Center, CEA Grenoble
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Luigi Genovese
- Commissariat à l'Énergie Atomique et aux Énergies Alternatives
- Laboratoire de simulation atomistique (L-Sim), SP2M, INAC, CEA-UJF
- CEA Grenoble
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Laura Ratcliff
- Argonne National Laboratory
- Argonne Leadership Computing Facility
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Michel Masella
- CEA Saclay
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Large-scale All-electron Density Functional Theory Calculations using Enriched Finite Element Method
ORAL
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Authors
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Bikash Kanungo
- Univ of Michigan - Ann Arbor
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Vikram Gavini
- Univ of Michigan - Ann Arbor
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\textbf{Ultrafast Response of the Hubbard Model: Non-adiabatic TDDFT}$+$\textbf{DMFT versus Non-equilibrium DMFT Solution}
ORAL
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Authors
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Shree Ram Acharya
- University of Central Florida
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Volodymyr Turkowski
- Department of Physics,University of Central Florida
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Talat Rahman
- Univ of Central Florida
- University of Central Florida
- Department of Physics,University of Central Florida
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Improving Boundary Conditions for Electronic Structure Calculations
ORAL
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Authors
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G. A. Benesh
- Baylor University
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Roger Haydock
- University of Oregon
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