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 No_x 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)	poster
#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