Force-Field Functor Theory

I worked with Dr. David Gelbwaser and Prof. Alan Aspuru-Guzik at Harvard for my undergrad senior thesis on efficiently incorporating nuclear quantum effects into force fields. We developed a method, called a force-field functor, that generated an effective force field given any accurate original force field which would reproduce thermodynamic observables with nuclear quantum effects accounted for in simulation. We computed the force-field functor using the Wigner expansion and demonstrated its effectiveness on a system of liquid neon. The paper has been published in JPCL (% cite ffftheory %).