Program Archive

Oral Presentations

S. Baroni
SISSA, Italy
Ab Initio Colors slides
R. J. Bartlett
University of Florida
Is There a Consistent Density Functional Theory? slides
J. Bennett
Rutgers University
The Discovery and Design of Multifunctional Materials: Integration of Database Searching and First Principles Calculations slides
D. Bowler
University College London, UK
Recent Developments in the Linear Scaling DFT code CONQUEST: Constrained DFT, TDDFT, and Basis Sets slides
P. Canepa
Wake Forest University
Sequestration and Diffusion of Small Non-Polar Molecules in MOF Materials slides
G. Chan
Princeton University
Density Matrix Entanglement Embedding for Strongly Correlated Electronic Structure slides
B. Clark
Princeton University
Approaching Strongly Correlated Systems using Partial Node FCIQMC slides
C. Filippi
University of Twente, The Netherlands
Size-Extensive Wave Functions for Quantum Monte Carlo: A Linear Scaling Generalized Valence Bond Approach slides
A. Görling
University of Erlangen-Nuremberg, Germany
The Adiabatic-Connection Dissipation-Fluctuation Theorem as Route to a New Generation of Density-Functional Methods slides
S. Ismail-Beigi
Yale University
Progress and Challenges with Luttinger-Ward Approaches for Going Beyond DFT slides
L. Jiang
University of Pennsylvania
Electrons on a Leash: Topology-based Charge Partitioning and Rigorous Definition of Oxidation States in Solids slides
O. Jurchescu
Wake Forest University
Tailoring Crystalline Order in Organic Thin-Film Transistors by Exploring Interactions at Interfaces slides
N. Marom
University of Texas at Austin
Electronic Structure of Dye-Sensitized TiO2 Clusters from G0W0 slides
N. Marzari
EPFL, Switzerland
Density-Functional Theory: Time to Move On? slides
J. McMahon
University of Illinois
On the Molecular Dissociation of Dense Hydrogen and the Solid/Liquid Transition in the Atomic Phase via Free-energy Calculations slides
A. Rappe
University of Pennsylvania
Dirac Semimetal in Three Dimensions slides
R. Resta
University of Trieste, Italy
Topological Order in Electronic Wavefunctions slides
D. Sheppard
Los Alamos National Laboratory
A Generalized Solid-State Nudged Elastic Band Method slides
A. Soluyanov
Rutgers University
First-Principles Calculation of Topological Invariants slides
M. Torrent
CEA, France
Dense Hydrogen by First-Principles Path-Integral Molecular Dynamics: Structure of Phase II, Melting Curve, and Beyond slides
C.-Z. Wang
Iowa State University
Adaptive Genetic Algorithm Method for Crystal Structure Prediction and Materials Discovery slides
R. Wentzcovitch
University of Minnesota
Spin Crossover Systems in the Deep Mantle slides
S. Zhang
College of William and Mary
Auxiliary-Field Quantum Monte Carlo Calculations of Excited States and Strongly Correlated Systems slides
J. Zwanziger
Dalhousie University, Canada
Homogeneous Electric and Magnetic Fields in Periodic Systems slides

Poster Presentations

#36 M. Aminpour
University of Central Florida
Physisorption of Three Amine Terminated Molecules (TMBDA, BDA, TFBDA) on the Au(111) Surface: The role of van der Waals Interactions poster
#37 T. Berlijn
Brookhaven National Laboratory
Effects of Disordered Substitutions and Vacancies In Fe Based Superconductors from First Principles
#38 T. Birol
Cornell University
Structural and Electronic Trends in Rutile Compounds
#39 A. Cancio
Ball State University
Laplacian-Based Models for the Exchange Energy poster
#40 T. Cheiwchanchamnangij
Case Western Reserve University
Quasiparticle Band Structure Calculations of Monolayer, Bilayer, and Bulk MoS2 poster
#41 Z. Chen
University of Massachusetts at Amherst
Spectral Propagation Schemes for TDDFT Calculations with Applications to Molecules and CNT's poster
#42 R. Longo-Pazos
The University of Texas at Dallas
Intrinsic Voltage Limit and Crystal Field Splitting in Silicate Cathode Materials for Li-Ion Batteries poster
#43 H. Das
Cornell University
First Principles Investigation of Structural and Electronic Properties of Hexagonal Rare-Earth Ferrites, RFeO3 (R=Lu-Tm) poster
#44 M. Fellinger
The Ohio State University
Ab Inito-Based Interatomic Potentials for Body-Centered Cubic Refractory Metals
#45 K. Garrity
Rutgers University
Modeling Piezoelectricity in Improper Ferroelectrics
#46 B. Gavin
University of Massachusetts at Amherst
A Nonlinear Eigensolver-Based Alternative to Traditional SCF Methods poster
#47 S. Ghosh
Cornell University
Above Room Temperature Ferroelectricity and Weak Ferromagnetism in LaFeO3/LnFeO3 Hybrid Improper Ferroelectrics poster
#48 Z. Goldsmith
University of Pennsylvania
Constructing an Improved Ce Pseudopotential in OPIUM Code poster
#49 R. Gonzalez-Hernandez
Universidad del Norte, Columbia
Interface Formation of Scandium Nitride on GaN(0001) Surface: A First-Principle Study poster
#50 Y. Guo
University of Cambridge, UK
Metal-Insulator Transition of V2O3 from Screened Hybrid Functional poster
#51 N. Holzwarth
Wake Forest University
First Principles Computer Simulations of Li10GeP2S12 and Related Lithium Superionic Conductors poster
#52 J. Hong
Rutgers University
Spin-Phonon Coupling Effects in Transition-Metal Perovskites: A DFT+U and Hybrid-Functional Study poster
#53 S. Hong
University of Central Florida
Rationale for the High Reactivity of the Interfacial Sites in Methanol Oxidation on Au/TiO2
#54 L. Huang
Case Western Reserve University
CsSnX3 Band Structure Calculations by the QSGW method poster
#55 S. Huang
Washington University
Lattice Vibrational Modes in Si/Ge Core-shell Nanowires poster
#56 J. Jiang
Yale University
Nanoscale Photovoltaics: Aminoethanethiol Coated CdSe Quantum Dots poster
#57 A. Kabir
University of Central Florida
Magnetic Properties of Transition Metal Nanoparticles: A DFT-Inhomogeneous-DMFT Analysis poster
#58 A. Kakekhani
Yale University
Ferroelectric Surface Chemistry: First Principle Study of Nox Decomposition
#59 A. Kara
University of South Florida
Adsorption Characteristics of Acenes on Cu(110) and Ag(110)
#60 A. Kaur
University of California Davis
Core Polarization Effects from Dielectric Eigenpotentials
#61 J. Kestyn
University of Massachusetts at Amherst
Real-Space All-Electron Band Structure Calculations poster
#62 S. Kim
University of Pennsylvania
Strong Dependence of Oxide Work Functions on Surface Structures
#63 B. Kolb
Wake Forest University
Teaching Computers to be Physicists: Machine Learning with Network Functions poster
#64 B. Kozinsky
Robert Bosch LLC
Ab Initio Spectroscopy and Screening of Materials for Li/Air Batteries
#65 J. Lee
Cornell University
Two-Level States In Substitutional Mixed Crystal: Ab Initio Predictions for Glass Transitions
#66 N. Lepley
Wake Forest University
Computer Modeling of Crystalline Electrolytes - Lithium Thiophosphates and Phosphates poster
#67 K. Letchworth-Weaver
Cornell University
Surface Studies with Combined Free Energy Functionals of Electronic and Liquid Densities   (grad student prize) poster
#68 Y. Liang
Washington University
Enhanced Many-Electron Effects in Gated Bilayer Graphene poster
#69 Q. Li
Wake Forest University
Transport of Hot Electrons in Scintillators: NaI and SrI2
#70 Q. Li
Wake Forest University
First Principles Calculations of Iodine Vacancy Centers in SrI2 poster
#71 Y. Liu
Rice University
Edges of Low-dimensional Materials: Structures, Energies, and Applications
#72 M. Lopez
Wake Forest University
Ab Initio Calculation of Indirect Spin-Spin Coupling Constants poster
#73 W. Lopez-Perez
Universidad Del Note, Columbia
Ab Initio Study of the Structural and Electronic Properties of Zr Adsorption on AlN (0001) Surface poster
#74 D. Lu
Brookhaven National Laboratory
Beyond RPA Correlation Energies: Evaluation of Model Exchange-Correlation Kernels
#75 C. Martins
CEA, France
Spin-Orbit Coupling within Dynamical Mean-Field Theory: Coulomb Correlations in 4d and 5d Transition Metal Oxides poster
#76 M. Mendez Polanco
University of Pennsylvania
Adsorption of Alanine on Ferroelectric Surfaces   (grad student prize)
#77 N. Modine
Sandia National Laboratories
Reconstruction and Disorder at Compound Semiconductor Surfaces
#78 J. Moussa
Sandia National Laboratory
Analysis of the Heyd-Scuseria-Ernzerhof Density Functional Parameter Space poster
#79 J. Nicklas
Ohio State University
Hybrid Density Functional Study of the Electronic Properties for (Hg,Cd)Te Systems
#80 T. Olsen
Technical University of Denmark
Accurate Correlation Energies from a Renormalized Adiabatic Local Density Approximation poster
#81 H. Park
Ohio State University
Accurate Computational Studies of Carbon Doped Two-Dimensional Boron Nitride poster
#82 K. Park
Virginia Tech
Stability of Surface States of Topological Insulators upon Nonmagnetic Absorption
#83 F. Petruzielo
Cornell University
Semistochastic Projection
#84 A. Punya
Case Western Reserve University
Valence Band Effective Hamiltonians in Nitride Semiconductors from QSGW Band Structures poster
#85 W. Purwanto
College of William and Mary
Efficient, Pseudopotential-Free Auxiliary-Field Quantum Monte Carlo Calculations in Solids poster
#86 Y. Quan
University of California Davis
Formal Valence, d Occupation, and Charge-Order Transitions
#87 T. Rawal
University of Central Florida
Electronic and Optical Properties of Benzylpiperazine/CuI (111) System poster
#88 W. Ruan
Georgia Institute of Technology
Graphene Nanoribbons with a Magnetic Edge poster
#89 D. Saldana-Greco
University of Pennsylvania
Thermodynamic Stability of the CaMnO3 (001) Surface poster
#90 G. Samsonidze
Robert Bosch LLC
Transport Properties of Thermoelectric Materials from First Principles
#91 K. Schwarz
Cornell University
Coupled Cluster Studies of Molecules in Condensed Matter Environments
#92 S. Shah
University of Central Florida
Self-Diffusion of Ag, Cu, and Ni Islands on Surfaces: An Application of SLKMC-II poster
#93 B. Shih
State University of New York at Buffalo
Screened Coulomb and Exchange Parameters of Localized Electrons in the Self-Consistent Constrained RPA
#94 A. Singh
Cornell University
Molecular Dynamics Study of Ripples in Graphene and Bilayer Graphene poster
#95 R. Sundararaman
Cornell University
A Framework to Generalize Polarizable Continuum Models to Capture the Non-Local Dielectric Response of Solvents   (grad student prize) poster
#96 M. Taherinejad
Rutgers University
Bloch-type Ferroelectric Domain Walls in Rhombohedral BaTiO3
(grad student prize)
#97 Y. Virgus
College of William and Mary
Many-Body Study of Cobalt Adatoms Adsorbed on Graphene
#98 A. Wadehra
The Ohio State University
Hybrid Density Functional Study of 2D Graphene-Boron Nitride Nanostructures   (postdoc prize) poster
#100 L. Wang
Brookhaven National Laboratory
The Disorder Effects in Ru Substituted BaFe2As2: Realization of Superdiffusion Mechanism
#101 A. Wysocki
University of Nebraska-Lincoln
Microscopic Origin of the Structural Phase Transitions at the Cr2O3 (0001) Surface poster
#102 L. Xian
Georgia Institute of Technology
Wave Packet Dynamics in Twisted Bilayer Graphene
#103 J. Yan
Towson University
Optical Phonon Anomaly in Bilayer Graphene with Ultrahigh Carrier Densities poster
#104 H. Zhuang
Cornell University
Optical Properties of Twisted Bilayer Graphene
#C J. Shepherd
University of Cambridge, UK
The Homogeneous Electron Gas: Beyond Fixed Nodes poster
#D S. Liu
University of Pennsylvania
Development of a Classical Potential for PbTiO3