171 citations · 460 across the 6 of their papers we have counts for
6 papers
Fault-tolerant resource estimate for quantum chemical simulations: Case study on Li-ion battery electrolyte molecules
Isaac H. Kim, Eunseok Lee, Ye-Hua Liu +3
We estimate the resources required in the fusion-based quantum computing scheme to simulate electrolyte molecules in Li-ion batteries on a fault-tolerant, photonic quantum computer…
Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer
Mario Motta, Tanvi P. Gujarati, Julia E. Rice +6
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in…
A Heuristic Quantum-Classical Algorithm for Modeling Substitutionally Disordered Binary Crystalline Materials
Tanvi P. Gujarati, Tyler Takeshita, Andreas Hintennach +1
Improving the efficiency and accuracy of energy calculations has been of significant and continued interest in the area of materials informatics, a field that applies machine learn…
Quantum Chemistry Simulations of Dominant Products in Lithium-Sulfur Batteries
Julia E. Rice, Tanvi P. Gujarati, Tyler Y. Takeshita +4
Quantum chemistry simulations of some industrially relevant molecules are reported, employing variational quantum algorithms for near-term quantum devices. The energies and dipole…
Increasing the representation accuracy of quantum simulations of chemistry without extra quantum resources
Tyler Takeshita, Nicholas C. Rubin, Zhang Jiang +3
Proposals for near-term experiments in quantum chemistry on quantum computers leverage the ability to target a subset of degrees of freedom containing the essential quantum behavio…
Enhancing Ionic Conductivity of Bulk Single Crystal Yttria-Stabilized Zirconia by Tailoring Dopant Distribution
Eunseok Lee, Friedrich B. Prinz, Wei Cai
We present an ab-initio based kinetic Monte Carlo model for ionic conductivity in single crystal yttria-stabilized zirconia. Ionic interactions are taken into account by combining…