4 papers
How to use quantum computers for biomolecular free energies
Jakob Günther, Thomas Weymuth, Moritz Bensberg +18
Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide ran…
Multiscale Embedding for Quantum Computing
Leah P. Weisburn, Minsik Cho, Moritz Bensberg +3
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quant…
Exciton Fission Enhanced Silicon Solar Cell
Narumi Nagaya, Kangmin Lee, Collin F. Perkinson +12
While silicon solar cells dominate global photovoltaic energy production, their continued improvement is hindered by the single junction limit. One potential solution is to use mol…
Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm-Dancoff Approximation and Range-Separated Hybrid Functionals
Inkoo Kim, Daun Jeong, Leah Weisburn +11
Modern graphics processing units (GPUs) provide an unprecedented level of computing power. In this study, we present a high-performance, multi-GPU implementation of the analytical…