Martin Head-Gordon

TL;DR: Calculations of the water and lithium hydride molecular ground-state energies have been carried out on a quantum computer simulator using a recursive phase-estimation algorithm and mapping of the molecular wave function to the quantum bits are described.

TL;DR: In this paper, the authors formulate semi-direct MP2 methods that utilize disk space (which is usually much larger than memory size) for the steps that require most storage, and show that these methods are superior to conventional algorithms despite requiring less disk space.

TL;DR: It is shown that the AMOEBA force field is in fact a significant improvement over fixed charge models for small molecule structural and thermodynamic observables in particular, although further fine-tuning is necessary to describe solvation free energies of drug-like small molecules, dynamical properties away from ambient conditions, and possible improvements in aromatic interactions.

TL;DR: A semi-direct algorithm for eliminating this fifth-order storage is described in this paper, in which small batches of MO integral derivatives are made at a time, their contributions to the MP2 second derivatives are evaluated, and then they are discarded.

TL;DR: In this article, a perturbative correction to the method of configuration interaction with single substitutions (CIS) is presented, which approximately introduces the effect of double substitutions which are absent in CIS excited states.