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Dr. A. Eugene DePrince IIIAssistant ProfessorPhD – University of Chicago (2009)


Research Interest
Research in our group focuses on the development and application of highly accurate manybody quantum chemistry methods, with a specific focus on the design and implementation of efficient algorithms for modern multicore CPUs and manycore GPUs.Timedependent quantum chemistry:
Light interactions with quantum systems are usually treated computationally by timedependent perturbation theory, and electric fields are assumed to be of low intensity. However, a much more flexible description of lightmatter interactions may be obtained, albeit at an increased computational cost, through explicitly timedependent methods in which one propagates the electronic Schrodinger equation in the presence of a timedependent perturbation. Such methods can describe perturbations of arbitrary strength and shape, and they correctly recover properties obtained by the usual linearresponse methods when considering weak perturbations. We use such realtime timedependent methods to describe very fast electron dynamics relevant to a number of chemical phenomena including the optical control of molecular devices and the emergence of collective behavior in quantum systems.
Lowrank tensor factorizations:
Approximate tensor factorizations are increasingly common in electronic structure theory as a means to both accelerate computations and eliminate the storage or generation of the 4index electron repulsion integral (ERI) tensor. The most well recognized of these integral approximations is known as density fitting (DF) [or the resolution of the identity (RI)], and a similar approach involves the partial Cholesky decomposition (CD) of the ERI tensor. More exotic representations of the ERIs such as tensor hypercontraction (THC) density fitting and related Parafac/Candecomp decompositions have recently emerged, but many of these methods are in their infancy. We are interested in developing new implementations of popular electronic structure methods based on these integral factorizations. Our implementation of the DF/CDCCSD(T) method is currently available in the opensource Psi4 electronic structure package.
GPU quantum chemistry:
Graphics processing units (GPUs) and other coprocessors (e.g. Intel MIC) are revolutionizing highperformance scientific computing. These devices deliver a huge number of floatingpoint operations at much lower cost (both physical cost and power consumption) than conventional multicore CPUs. To leverage this enormous potential in some meaningful way, however, one must usually abandon legacy algorithms in favor of new ones that account for the many annoying peculiarities of GPU programming. Our group develops new implementations of highaccuracy manybody methods for use in heterogenous computing environments where a standard compute node consists of a modern multicore CPU and at least one GPU.
Faculty Interview
Publications
D. B. Jeffcoat and A. E. DePrince III , J. Chem. Phys. 141 , 214104 (2014). "Nrepresentabilitydriven reconstruction of the twoelectron reduceddensity matrix for a realtime timedependent electronic structure method" 
D. R. Nascimento and A. E. DePrince III , J. Chem. Theory Comput. 10 , 4324 (2014). "A parametrized coupledpair functional for molecular interactions: PCPFMI" 
A. E. DePrince III , M. R. Kennedy, B. G. Sumpter, and C. D. Sherrill, Mol. Phys. 112 , 844 (2014). "Densityfitted singles and doubles coupled cluster on graphics processing units" 
A. E. DePrince III and C. David Sherrill, J. Chem. Theory Comput. 9 , 2687 (2013). "Accuracy and Efficiency of CoupledCluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1Transformed Hamiltonian" 
A. E. DePrince III and C. David Sherrill, J. Chem. Theory Comput. 9 , 293 (2013). "Accurate noncovalent interaction energies using truncated basis sets based on frozen natural orbitals" 
A. E. DePrince III, M. Pelton, J. R. Guest, and S. K. Gray, Phys. Rev. Lett. 107 , 196806 (2011). "Emergence of excitedstate plasmon modes in linear hydrogen chains from timedependent quantum mechanical methods" 