9 citations · 15 across the 9 of their papers we have counts for
10 papers
A Panoramic View of MXenes via a New Design Strategy
Noah Oyeniran, Oyshee Chowdhury, Chongze Hu +11
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from…
Simulation of 24,000 Electrons Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)
Jacek Jakowski, Wenchang Lu, Emil Briggs +4
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the elec…
Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene
Joshua Goings, Luning Zhao, Jacek Jakowski +2
Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of…
Gene Expression Programming for Quantum Computing
Gonzalo Alvarez, Ryan Bennink, Stephan Irle +1
We introduce QuantumGEP, a scientific computer program that uses gene expression programming (GEP) to find a quantum circuit that either (i) maps a given set of input states to a g…
A New Path to Nanoscale Cellular Analysis with Monochromated Electron Energy-Loss Spectroscopy
Jordan A. Hachtel, Jacek Jakowski, Jingsong Huang +6
High-spatial-resolution vibrational spectroscopy is one of the principal techniques for nanoscale compositional analysis in biological materials. Here, we present a new method for…
QED theory of electron beam-induced electronic excitation and its effect on sputtering cross sections in 2D crystals
Anthony Yoshimura, Michael Lamparski, Joel Giedt +6
Many computational models have been developed to predict the rates of atomic displacements in two-dimensional (2D) materials under electron beam irradiation. However, these models…
Benchmarking Quantum Chemistry Computations with Variational, Imaginary Time Evolution, and Krylov Space Solver Algorithms
Kübra Yeter-Aydeniz, Bryan T. Gard, Jacek Jakowski +5
The rapid progress of noisy intermediate-scale quantum (NISQ) computing underscores the need to test and evaluate new devices and applications. Quantum chemistry is a key applicati…
Quantum Chemistry as a Benchmark for Near-Term Quantum Computers
Alexander J. McCaskey, Zachary P. Parks, Jacek Jakowski +4
We present a quantum chemistry benchmark for noisy intermediate-scale quantum computers that leverages the variational quantum eigensolver, active space reduction, a reduced unitar…
Seeing Site-Specific Isotopic Labeling of Amino Acids with Vibrational Spectroscopy in the Electron Microscope
Jordan A. Hachtel, Jingsong Huang, Ilja Popovs +3
Isotope labeling is a fundamental staple for the study of cellular metabolism and protein function. The conventional techniques that allow resolution and identification of isotopic…
A Computational Workflow for Designing Silicon Donor Qubits
Travis S. Humble, M. Nance Ericson, Jacek Jakowski +6
Developing devices that can reliably and accurately demonstrate the principles of superposition and entanglement is an on-going challenge for the quantum computing community. Model…