The full technical program, including abstracts, can be downloaded here.



Thursday, May 12


7:00 - 9:00 PM Welcome Reception and Registration CSL 1005 or 2011


Friday, May 13


7:30 - 8:00 Breakfast CSL 1005

Session 1 CSL 1003 Chair: Eugene DePrince Florida State University

8:00 - 8:15 Opening Remarks

8:15 - 8:45 David Sherrill Georgia Institute of Technology "Psi4 1.0: Open-Source Quantum Chemistry"
8:45 - 9:00 Mirek Sopek Chemical Semantics, Inc. "Novel representation of the molecular structures on the Semantic Web. Universal Graph Data Model"
9:00 - 9:30 Eduard Valeyev Virginia Tech "Electronic Structure Methods for Large Systems: Are Precision AND Reduced Scaling Attainable?"
9:30 - 9:45 Chong Peng Virginia Tech "Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Methods Using the TiledArray Framework"

9:45 - 10:00 Coffee Break CSL 1005

Session 2 CSL 1003 Chair: Chen Huang Florida State Univeristy

10:00 - 10:30 Francesco Evangelista Emory University "Renormalization Group Approaches to Strongly Correlated Electrons"
10:30 - 10:45 Ashutosh Kumar Virginia Tech "Frozen virtual natural orbitals for coupled cluster property calculations"
10:45 - 11:00 Varun Rishi University of Florida "Excited states from approximate CCSD methods: Is it any better than EOM-CCSD?"
11:00 - 11:15 Jeffrey Schriber Emory University "An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy"
11:15 - 11:45 Nick Mayhall Virginia Tech "Using simple ab initio methods to construct even simpler Hamiltonians: spin-flip methods for strong correlation and excited states"

11:45 - 1:15 Lunch

Session 3 CSL 1003 Chair:

1:15 - 1:45 Vincent Ortiz Auburn University "Foundations and Applications of Orbital Concepts in the Dyson Quasiparticle Equation"
1:45 - 2:00 Chen Huang Florida State University "Patching Exchange-Correlation Potential in Density Functional Theory"
2:00 - 2:30 Kenneth Lopata Louisiana State University "Strong-Field Molecular Ionization Rates with Tuned Range-Separated Time-Dependent Density Functional Theory"

2:30 - 2:45 Coffee Break CSL 1005

Session 4 CSL 1003 Chair: Christian Bleiholder Florida State University

2:45 - 3:15 Konrad Patkowski Auburn University "New developments in symmetry-adapted perturbation theory"
3:15 - 3:45 Noa Marom Tulane University "Effect of Crystal Packing on the Electronic Properties of Molecular Crystals"
3:45 - 4:00 Ryan Richard Georgia Institute of Technology "Understanding Basis Set Superposition Error in Many-Body Systems: Beyond Boys and Bernardi"
4:00 - 4:15 Daniel Smith Georgia Institute of Technology "Limits of accuracy for the D3 dispersion correction to density functional theory"

4:15 - 4:30 Poster Session Prep University Club Doak Campbell Stadium (5th floor)

4:30 - 6:30 Poster Session University Club Doak Campbell Stadium (5th floor)

6:30 - 9:30 Conference Banquet University Club Doak Campbell Stadium (3rd floor)
Poster Awards
Wei Yang Florida State University "Advanced Sampling for Molecular Simulation: A Brief History and Perspective"



Saturday, May 14


7:30 - 8:30 Breakfast CSL 1005

Session 5 CSL 1003 Chair: Wei Yang Florida State University

8:30 - 9:00 H. Lee Woodcock University of South Florida "Obtaining accurate QM/MM free energies using novel sampling and reweighting approaches"
9:00 - 9:15 Johannes Margraf University of Florida "Large-Scale Quantum Chemistry with Semiempirical Methods"
9:15 - 9:45 Ryan Fortenberry Georgia Southern University "Wave Function Computations For Nanomaterials"
9:45 - 10:00 Monica Vasiliu University of Alabama "Hydrolysis Reactions of Actinide Dioxides and Actinide Oxide Nitrates"

10:00 - 10:15 Coffee Break CSL 1005

Session 6 CSL 1003 Chair: Jose Mendoza-Cortes Florida State University

10:15 - 10:45 Sharani Roy University of Tennessee "A Tale of Two Catalysts: Mechanistic Studies using Density Functional Theory"
10:45 - 11:00 Jesse Kern University of Tennessee "Redox Control of a Nickel Diimine Polyethylene Catalyst: Mechanistic Insights from Theory"
11:00 - 11:30 Steven Gwaltney Mississippi State University "Novel Nucleophiles to Negate Nerve Gases"
11:30 - 11:45 Riley Theis Georgia Southern University "Spectroscopic, Structural, and Energetic Analysis of Noble Gas Cations"
11:45 - 12:00 Mariano Mendez University of Alabama "Dihydrogen bond and hydrogen activation in main group compounds"

12:00 Concluding Remarks and SETCA Organizational Meeting