Brian Austin

TL;DR: Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.

TL;DR: Detailed benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset methods for intermolecular interactions, and tests of the accuracy of implicit solvation models are provided.

TL;DR: FastQuery as discussed by the authors is a framework for processing large scientific datasets on modern supercomputing platforms, which is designed to reduce the search time from hours to tens of seconds by using state-of-the-art index and query technology.

TL;DR: This minimal treatment of electron-electron correlation noticeably improves upon symmetry-breaking problems and other pathologies in Hartree-Fock (HF) theory and may be computed using the resolution of the identity approximation at only a factor of several times more effort than HF itself.

TL;DR: A new open-source benchmark suite called the Global Performance and Congestion Network Tests (GPCNeT) is proposed to advance the state of the practice in this area and shows that systems of all technologies and scales are susceptible to congestion.