List of Posters and Presenters



Please email poster titles to penntheory@chem.upenn.edu. Poster titles will be posted here (keep updating).

# Poster Title
1 Tian Qiu Reducing egg-box effect by taming potential on real-space grid
2 Peter Walters Attosecond dynamics and the dissipation of localized electronic excitations
3 Ruiyu Wang Investigation of the charged alumina(0001) surface in acidic and basic solutions by ab initio MD simulations
4 Ruining Fei Many-body effect on shift current
5 Marjory Clement Optimized pair natural orbitals for the coupled cluster methods
6 Leon Otis Wave Function Optimization with Accelerated Gradient Descent
7 Mengen Wang First-principles study of noble gas trapping and separation in the bilayer aluminosilicate/Ru(0001) heterojunction
8 Jing Wang Machine Learning of Anharmonic Interactions in solids: A Study of Crystalline Silicon
9 Jacqueline Shea Enforcing Size-Consistency in an Excited State Variational Principle
10 Gaohan Miao Vibrational Relaxation at a Metal Surface
11 Shiyuan Gao Quasiparticle Band Gap Renormalization in Doped 2D Materials Within the GW Approximation
12 Alex Balboa Organophosphorus electronic structural analysis and the impact of dispersion intra-molecular effects
13 Andres Montoya-Castillo On the exact continuous mapping of fermions
14 Hsing-Ta Chen How do we capture spontaneous emission with mixed quantum-classical dynamics?
15 Nicole Bellonzi Constructing Spin Adiabatic States from CIS Theory and Their Analytical Gradients
16 Himanshu Chakraborty Phonons and thermal conductivity of BCN, graphene and BN bilayers
17 Zhenfei Liu Efficient calculation of level alignment at weakly coupled molecule-metal interfaces using substrate screening within the GW approach
18 Graeme Gossel On the exact factorization equations and quantum-classical approximations
19 Soham Ghosh Spectrum Shifts in H3S due to Strong Coupling to Phonons.
20 Nakul Teke Explicitly correlated Green's function methods for accurate ionization potentials
21 Gangotri Dey First principle study of drug adsorption to the MnO2 surface
22 Grigory Kolesov Going beyond the Born-Oppenheimer approximation with path-integral imaginary-time TDDFT
23 Brandon Eskridge Many-body frozen-orbital embedding and downfolding with auxiliary-field quantum Monte Carlo (AFQMC)
24 Shane Parker Modeling excited state chemistry with TDDFT
25 Yuan Liu Ab initio finite temperature auxiliary field quantum monte carlo
26 Lei Liu High-Throughput Functionalization of Single-Layer Electride Ca2N
27 Steve Valone Charge-separation models from the fragment-Hamiltonian approach
28 Timothy Rose Evolutionary Niching in the GAtor Genetic Algorithm for Molecular Crystal Structure Prediction
29 Rick Remsing Exploring the Coexistence of Covalent and Metallic Bonding in Silicon and Gallium
30 Xing Zhang Density matrix functional embedding theory within a subspace
31 Qi Ou Improved Optimized Effective Potential Procedure for Potential Functional Embedding Theory
32 Sergey Artyukhin Dielectric loss at ferroelectric domain walls from first principles
33 Jae Woo Park CASPT2 on-the-fly surface hopping dynamics
34 Tim Naginey Mapping atomic bonding in the electron microscope using DFT
35 Luning Zhao A Variational Approach to Optical Gaps
36 Rob Wexler Discovering catalytic descriptors using DFT and machine learning
37 Stephen Eltinge First Principles Investigation of the Topological Insulator Stanene on an Al2O3 Substrate
38 Yundi Quan Unusual band degeneracies near the Fermi level
39 Kevin Garrity Combined cluster and spring constant expansion for solid solutions
40 Brett Van Der Goetz Automated generation of Number Counting Jastrow Factors
41 Jinwoong Kim Piezoelectric response of van der Waals layered bismuth tellurohalides
42 Mario Motta Auxiliary-field quantum Monte Carlo calculations in crystalline solids with Brillouin zone sampling
43 Eric Suter Study of two defect models in transition metal-doped potassium niobate
44 Pratip Chakraborty Mechanistic Insights into Photoinduced Damage of DNA and RNA Nucleobases in the Gas Phase and in Bulk Solution
45 Yeonghun Lee First-principles study of molybdenum-graphene edge contact for ballistic Josephson junction
46 Mohan Chen Ab initio theory and modeling of water
47 Karl Pierce Reducing Complexity and Cost of High-Order Coupled-Cluster Methods via Canonical Polyadic Decomposition of Hamiltonian
48 Michele Kotiuga Modulation doping in LaNiO3/SrIrO3 superlattices from first principles
49 Tao Li Understanding Spontaneous Emission and Energy Transfer with Semiclassical Electrodynamics
50 Xiaopeng Wang Phenylated Acene Derivatives for Intermolecular Singlet Fission
51 Florian Brown-Altvater Electron-phonon coupling in crystalline naphthalene from first principles
52 Xiao Wang Efficient Implementation of Exact Exchange for Periodic Systems with Concentric Atomic Density Fitting
53 Atta Rehman Towards an improved dispersionless density functional
54 Zuxin Jin localized diabatization applied to excitons in molecular crystals
55 Vignesh Bhethanabotla Modeling Reaction Kinetics and Conductivity of a Single Molecule Switch
56 Jorn Venderbos The Dirac-Weyl semimetal: Coexistence of Dirac and Weyl fermions in polar hexagonal ABC crystals