181 citations · 800 across the 10 of their papers we have counts for
10 papers
Challenges in the use of quantum computing hardware-efficient Ansatze in electronic structure theory
Ruhee D'Cunha, T. Daniel Crawford, Mario Motta +1
Advances in quantum computation for electronic structure, and particularly heuristic quantum algorithms, create an ongoing need to characterize the performance and limitations of t…
Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor
Mario Motta, Gavin O. Jones, Julia E. Rice +5
The computational description of correlated electronic structure, and particularly of excited states of many-electron systems, is an anticipated application for quantum devices. An…
Quantum Computation of Reactions on Surfaces Using Local Embedding
Tanvi P. Gujarati, Mario Motta, Triet Nguyen Friedhoff +9
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of ch…
N-electron valence perturbation theory with reference wavefunctions from quantum computing: application to the relative stability of hydroxide anion and hydroxyl radical
Alessandro Tammaro, Davide E. Galli, Julia E. Rice +1
Quantum simulations of the hydroxide anion and hydroxyl radical are reported, employing variational quantum algorithms for near-term quantum devices. The energy of each species is…
Emerging quantum computing algorithms for quantum chemistry
Mario Motta, Julia Rice
Digital quantum computers provide a computational framework for solving the Schrödinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantu…
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…
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…
Quantum Orbital-Optimized Unitary Coupled Cluster Methods in the Strongly Correlated Regime: Can Quantum Algorithms Outperform their Classical Equivalents?
Igor O. Sokolov, Panagiotis Kl. Barkoutsos, Pauline J. Ollitrault +4
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-r…
Reducing qubit requirements for quantum simulation using molecular point group symmetries
Kanav Setia, Richard Chen, Julia E. Rice +3
Simulating molecules is believed to be one of the early-stage applications for quantum computers. Current state-of-the-art quantum computers are limited in size and coherence, ther…
Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices
Qi Gao, Hajime Nakamura, Tanvi P. Gujarati +6
Currently available noisy intermediate-scale quantum (NISQ) devices are limited by the number of qubits that can be used for quantum chemistry calculations on molecules. We show he…