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March 04, 2019

Adding memory to electron propagation - published in Journal of Mathematical Physics

January 15, 2025

In this paper, we shed light on the memory-dependence of 1-electron reduced density matrices derived from time-dependent configuration interaction (TDCI). Though time-dependent density functional...

Read More Adding memory to electron propagation - published in Journal of Mathematical Physics
Paper with Harish and Prachi is published in APL Machine Learning and chosen for the cover.

December 01, 2024
Collaboration with Nandini Ananth on GPU-Accelerated NAMD published in JCP

August 28, 2024

This JCP article showcases our work collaborating with Nandini Ananth's group to accelerate the LSC-IVR nonadiabatic dynamics method by developing an interface with TeraChem. Code available on GitHub...

Read More Collaboration with Nandini Ananth on GPU-Accelerated NAMD published in JCP
Time for Ajay to defend his Ph.D.! Then he heads off to a postdoc at LANL with Sergei Tretiak.

July 31, 2024