307 citations · 1.8k across the 30 of their papers we have counts for
30 papers
Rank-reduced coupled-cluster III. Tensor hypercontraction of the doubles amplitudes
Edward G. Hohenstein, B. Scott Fales, Robert M. Parrish +1
We develop a quartic-scaling implementation of coupled-cluster singles and doubles based on low-rank tensor hypercontraction (THC) factorizations of both the electron repulsion int…
Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine
Thomas J. A. Wolf, Alexander C. Paul, Sarai D. Folkestad +15
We present the first investigation of excited state dynamics by resonant Auger-Meitner spectroscopy (also known as resonant Auger spectroscopy) using the nucleobase thymine as an e…
Strictly Non-Adiabatic Quantum Control of the Acetylene Dication Using an Infrared Field
Chelsea Liekhus-Schmaltz, Xiaolei Zhu, Gregory A. McCracken +3
We demonstrate the existence of a strictly non-adiabatic control pathway in deprotonation of the acetylene dication. This pathway is identified experimentally by measuring a kineti…
Intermolecular Vibrations Drive Ultrafast Singlet Fission
Hong-Guang Duan, Ajay Jha 1, Xin Li +8
Singlet fission is a spin-allowed exciton multiplication process in organic semiconductors that converts one spin-singlet exciton to two triplet excitons. It offers the potential t…
Hybrid Quantum/Classical Derivative Theory: Analytical Gradients and Excited-State Dynamics for the Multistate Contracted Variational Quantum Eigensolver
Robert M. Parrish, Edward G. Hohenstein, Peter L. McMahon +1
The maturation of analytical derivative theory over the past few decades has enabled classical electronic structure theory to provide accurate and efficient predictions of a wide v…
Diffractive imaging of dissociation and ground state dynamics in a complex molecule
Kyle Wilkin, Robert Parrish, Jie Yang +9
We have investigated the structural dynamics in photoexcited 1,2-diiodotetrafluoroethane molecules (C2F4I2) in the gas phase experimentally using ultrafast electron diffraction and…