J. Wayne Mullinax

Area of research

Artificial Intelligence · Atomic and Molecular Physics, and Optics

Research interest

Research topics from publications: Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory; Radicals derived from acetaldehyde and vinyl alcohol; A Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix Driven Complete Active Space Self-Consistent Field Theory; Analytic Energy Gradients for Variational Two-Electron Reduced-Density Matrix Methods within the Density Fitting Approximation. Representative work: We present a heterogeneous central processing unit (CPU) + graphical processing unit (GPU) algorithm for the direct variational optimization of the two-electron reduced-density matrix (2RDM) under two-particle N-representability conditions. This variational 2RDM (v2RDM) approach is the driver for a polynomially scaling approximation to configuration-interaction-driven complete active-space self-consistent field (CASSCF) theory. For v2RDM-based CASSCF computations involving an active space consisting of 50 electrons in 50 orbitals, we observe a speedup of a factor of 3.7 when the code is executed on a combination of an NVIDIA TITAN V GPU and an Intel Core i7-6850k CPU, relative to the case wh fundamentals of the vinoxy radical. We suggest that the bands assigned to the overtones of these fundamentals were in fact combination bands. Our findings may be useful in constructing improved combustion models of butanol and in spectroscopically characterizing these molecules further

Looking for a research collaborator?

Search millions of scientists by field, institution, impact, and funding status — see their work, find their email, and reach out directly.