32 citations · 32 across the 4 of their papers we have counts for
4 papers
Simulating Nuclear Dynamics with Quantum Effects
Sharon Hammes-Schiffer, Nancy Makri, Mariana Rossi
This paper, part of a Roadmap article, provides an account of the status and the current challenges in the area of nuclear quantum dynamics simulations, and presents advances in th…
Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methods
Fabijan Pavošević, Sharon Hammes-Schiffer
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-elec…
Cavity-Modulated Proton Transfer Reactions
Fabijan Pavošević, Sharon Hammes-Schiffer, Angel Rubio +1
Proton transfer is ubiquitous in many fundamental chemical and biological processes, and the ability to modulate and control the proton transfer rate would have a major impact on n…
Beyond the Born-Oppenheimer approximation with quantum Monte Carlo
Norm M. Tubman, Ilkka Kylänpää, Sharon Hammes-Schiffer +1
In this work we develop tools that enable the study of non-adiabatic effects with variational and diffusion Monte Carlo methods. We introduce a highly accurate wave function ansatz…