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Aryes Hall

SETCA 2019

Conference Locations


Schedule

A printer-friendly version of the schedule is available here


Wednesday, May 15, 2019

11:00am-1:00pm
MolSSI/SETCA Check-in/Nametag Pickup and On-site Registration
Strong Hall Room B1
12:00-1:00pm
Lunch for MolSSI Participants
Strong Hall Room B1
12:30-1:00pm
Computer Setup Help Available for MolSSI Participants
Strong Hall Room B1
1:00pm-5:00pm
MolSSI Workshop Session 1
Strong Hall Room B1


Thursday, May 16, 2019

9:00am-12:00pm
MolSSI Workshop Session 2
Strong Hall Room B1
12:00-1:00pm
Lunch for MolSSI Participants
Strong Hall Room B1
1:00-4:00pm
MolSSI Workshop Session 3
Strong Hall Room B1
3:00-5:00pm
SETCA Check-in/Nametag Pickup and On-site Registration
Strong Hall Atrium

SETCA Begins

5:00-7:00pm
Pizza and Thursday (R) Poster Session
Strong Hall Atrium


Friday, May 17, 2019

7:00-8:00am
Breakfast
Strong Hall Atrium
7:30-10:30am
SETCA Check-in/Nametag Pickup and On-site Registration
Strong Hall Atrium
8:00-8:10am
Opening Remarks
Strong Hall Room 101
8:10-10:00am
Session A
Chair: R. J. Hinde, The University of Tennessee, Knoxville
Strong Hall Room 101

8:10am

IL1

Nicholas Mayhall

Virginia Tech

Picking the right gates at the right time: an adaptive quantum algorithm for simulating molecular systems on quantum computers

8:40am

IL2

Devin Matthews

Southern Methodist University

Practical Experiences with Tensor Hypercontraction

9:10am

CT1

Filip Pawlowski

Auburn University

Cluster perturbation theory for energies and molecular properties

9:30am

IL3

Dmytro Bykov

Oak Ridge National Laboratory

Quantum Chemistry on Supercomputers

10:00-10:20am
Coffee Break - Refreshments Provided
Strong Hall Atrium
10:20-11:30am
Session B
Chair: Francesco Evangelista, Emory University
Strong Hall Room 101

10:20am

IL4

Jefferson Bates

Appalachian State University

Asymmetric Hubbard Dimer: Exact adiabatic-connection analysis of beyond-RPA correlation

10:50am

CT2

Shuming Bai

Duke University

Practical Proxies of Couplings and Quantum Interferences among Pathways for Dexter Energy Transfer

11:10am

CT3

Run R. Li

Florida State University

The role of orbital angular momentum constraints in the variational optimization of the two-electron reduced-density matrix

11:30am-1:20pm
Lunch
On Your Own
1:20-2:20pm
Session C
Chair: Sharani Roy, The University of Tennessee, Knoxville
Strong Hall Room 101

1:20pm

IL5

Lee Thompson

University of Louisville

Single reference wavefunctions as first-order approximations for efficient variational and orthogonal description of multistate reaction pathways

1:50pm

IL6

Tao Yu

Tennessee Tech

Essential Diabatic Orbital Method to Calculate Electronic Couplings and Simulate Charge Transfer in Organic Semiconducting Polymers

2:20-2:40pm
Coffee Break - Refreshments Provided
Strong Hall Atrium
2:40-4:00pm
Session D
Chair: Evangelos Miliordos, Auburn University
Strong Hall Room 101

2:40pm

IL7

Sophya Garashchuk

University of South Carolina

Molecular Dynamics with Nuclear Quantum Effects; the H/D substitution effect in materials

3:10pm

IL8

Samer Gozem

Georgia State University

Spectral Tuning Maps and Average Protein Configurations: Strategies to Aid in Studying Flavoproteins

3:40pm

CT4

James H. Thorpe

The University of Florida, Gainesville

Dangers of the SCF-level DBOC: NO and NO2 as examples

4:00-6:00pm
Friday (F) Poster Session
Strong Hall Atrium
6:20-9:00pm
Dinner & Banquet
UTK Student Union Ballroom

Weitao Yang

Duke University

Symmetry, Degeneracy, Fractionals and Excitations



Saturday, May 18, 2019

7:30-8:30am
Breakfast
Strong Hall Atrium
8:30-10:10am
Session E
Chair: Ashley McDonald, Cal Poly
Strong Hall Room 101

8:30am

IL9

Rachel Getman

Clemson University

A Multiscale Sampling Model for Calculating Energies, Free Energies, Activation Energies, and Rate Constants of Heterogeneously Catalyzed Reactions under Liquid Phase

9:00am

IL10

Akbar Salam

Wake Forest College

Discriminatory Effects in Resonance Energy Transfer

9:30am

CT5

Danil Kaliakin

Purdue University

Elucidation of Potent Methane Clathrate Stabilizing Agents by Means of Molecular Dynamics, Effective Fragment Potential Method and Density Functional Theory

9:50am

CT6

David Lingerfelt

Oak Ridge National Laboratory

A TD-DFT Method for the Prediction of Electronic Response to Electron Beam Irridation

10:10-10:30am
Coffee Break - Refreshments Provided
Strong Hall Atrium
10:30am-12:10pm
Session F
Chair: Konstantinos Vogiatzis, The University of Tennessee, Knoxville
Strong Hall Room 101

10:30am

IL11

Konrad Patkowski

Auburn University

Precious metal standards of intermolecular interaction energy calculations

11:00am

CT7

Doug Barlow

Abraham Baldwin Agricultural College

On the Unification of Three Theories for the Kinetics of Crystal Nucleation

11:20am

CT8

Dominic A. Sirianni

Georgia Tech

Improving Efficiency in Symmetry-Adapted Perturbation Theory via Empirical Dispersion

11:40am

IL12

Jesse McDaniel

Georgia Tech

First Principles Modeling of Electrochemical Interfaces

12:10-12:30pm
Business Meeting
Strong Hall Room 101
12:30pm
Meeting Adjourns