129 citations · 273 across the 8 of their papers we have counts for
9 papers
Time-Dependent Equation-of-Motion Coupled-Cluster Simulations with a Defective Hamiltonian
Stephen H. Yuwono, Brandon C. Cooper, Tianyuan Zhang +2
Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system…
Defect-Induced Magnetic Skyrmion in Two-Dimensional Chromium Tri-Iodide Monolayer
Ryan A. Beck, Lixin Lu, Peter V. Sushko +2
Chromium iodide monolayers, which have different magnetic properties in comparison to the bulk chromium iodide, have been shown to form skyrmionic states in applied electromagnetic…
Efficient Four-Component Dirac-Coulomb-Gaunt Hartree--Fock in Pauli Spinor Representation
Shichao Sun, Torin Stetina, Tianyuan Zhang +4
Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and com…
Spin Photovoltaic Effect in Magnetic van der Waals Heterostructures
Tiancheng Song, Eric Anderson, Matisse Wei-Yuan Tu +9
The development of van der Waals (vdW) crystals and their heterostructures has created a fascinating platform for exploring optoelectronic properties in the two-dimensional (2D) li…
Simulating Effective QED on Quantum Computers
Torin F. Stetina, Anthony Ciavarella, Xiaosong Li +1
In recent years simulations of chemistry and condensed materials has emerged as one of the preeminent applications of quantum computing, offering an exponential speedup for the sol…
The Chronus Quantum (ChronusQ) Software Package
David B. Williams-Young, Alessio Petrone, Shichao Sun +12
The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging proble…
On the Efficacy and High-Performance Implementation of Quaternion Matrix Multiplication
David Williams-Young, Xiaosong Li
Quaternion symmetry is ubiquitous in the physical sciences. As such, much work has been afforded over the years to the development of efficient schemes to exploit this symmetry usi…
High pressure, high temperature molecular doping of nanodiamond
Matthew J Crane, Alessio Petrone, Ryan A. Beck +5
The development of color centers in diamond as the basis for emerging quantum technologies has been limited by the need for ion implantation to create the appropriate defects. We p…
A Model Order Reduction Algorithm for Estimating the Absorption Spectrum
Roel Van Beeumen, David B. Williams-Young, Joseph M. Kasper +3
The ab initio description of the spectral interior of the absorption spectrum poses both a theoretical and computational challenge for modern electronic structure theory. Due to th…