170 citations · 624 across the 24 of their papers we have counts for
26 papers
Sample-based quantum simulation of vibrational structure of polyyne chains
Sarah Mostame, Tanvi P. Gujarati, Alberto Baiardi +3
Predicting anharmonic vibrational spectra is a complex computational task, which becomes quickly infeasible as molecular size and the number of vibrational basis functions increase…
Symmetry-based perturbation theory for electronic structure calculations
Hiromichi Nishimura, Nam Nguyen, Tanvi Gujarati +1
We develop a multi-reference perturbation theory for electronic structure calculations based on symmetries of the Hamiltonian. The reference Hamiltonian in the symmetry-based pertu…
Sample-based quantum diagonalization as parallel fragment solver for the localized active space self-consistent field method
Qiaohong Wang, Mario Motta, Ruhee D'Cunha +7
Accurately and efficiently describing strongly correlated electronic systems is a central challenge in quantum computational chemistry, with classical and quantum computers. The lo…
Adiabatic state preparation from general initial states
Bryce Fuller, Mario Motta, Stuart M. Harwood +4
A variety of quantum computing algorithms exist for the preparation of approximate Hamiltonian ground states. A natural and important question is how these ground-state approximati…
Sample-based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds
Saurabh Shivpuje, Tanvi P. Gujarati, Richard Van +6
Diazirines and diazo compounds are widely employed as photoreactive precursors for generating carbenes, key intermediates in chemical biology and materials science. However, comput…
Quantum-centric simulation of hydrogen abstraction by sample-based quantum diagonalization and entanglement forging
Tyler Smith, Tanvi P. Gujarati, Mario Motta +11
The simulation of electronic systems is an anticipated application for quantum-centric computers, i.e. heterogeneous architectures where classical and quantum processing units oper…
Enhanced Prediction of CAR T-Cell Cytotoxicity with Quantum-Kernel Methods
Filippo Utro, Meltem Tolunay, Kahn Rhrissorrakrai +6
Chimeric antigen receptor (CAR) T-cells are T-cells engineered to recognize and kill specific tumor cells. Through their extracellular domains, CAR T-cells bind tumor cell antigens…
Scaling active spaces in simulations of surface reactions through sample-based quantum diagonalization
Marco Antonio Barroca, Tanvi Gujarati, Vidushi Sharma +6
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schrödinger equation for reagent and product states of mo…
Simulation of a Diels-Alder Reaction on a Quantum Computer
Ieva Liepuoniute, Mario Motta, Thaddeus Pellegrini +4
The simulation of chemical reactions is an anticipated application of quantum computers. Using a Diels-Alder reaction as a test case, in this study we explore the potential applica…
Experimental demonstration of scalable cross-entropy benchmarking to detect measurement-induced phase transitions on a superconducting quantum processor
Hirsh Kamakari, Jiace Sun, Yaodong Li +5
Quantum systems subject to random unitary evolution and measurements at random points in spacetime exhibit entanglement phase transitions which depend on the frequency of these mea…
Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis
Dimitar Trenev, Pauline J Ollitrault, Stuart M. Harwood +4
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with…
Towards quantum-enabled cell-centric therapeutics
Saugata Basu, Jannis Born, Aritra Bose +30
In recent years, there has been tremendous progress in the development of quantum computing hardware, algorithms and services leading to the expectation that in the near future qua…
Hierarchical Clifford transformations to reduce entanglement in quantum chemistry wavefunctions
Ryan V. Mishmash, Tanvi P. Gujarati, Mario Motta +3
The performance of computational methods for many-body physics and chemistry is strongly dependent on the choice of basis used to cast the problem; hence, the search for better bas…
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…
Covariant quantum kernels for data with group structure
Jennifer R. Glick, Tanvi P. Gujarati, Antonio D. Corcoles +4
The use of kernel functions is a common technique to extract important features from data sets. A quantum computer can be used to estimate kernel entries as transition amplitudes o…
Doubling the size of quantum simulators by entanglement forging
Andrew Eddins, Mario Motta, Tanvi P. Gujarati +4
Quantum computers are promising for simulations of chemical and physical systems, but the limited capabilities of today's quantum processors permit only small, and often approximat…
Improving the variational quantum eigensolver using variational adiabatic quantum computing
Stuart M. Harwood, Dimitar Trenev, Spencer T. Stober +4
The variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm for finding the minimum eigenvalue of a Hamiltonian that involves the optimization of a parameteri…
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…
Considerations for evaluating thermodynamic properties with hybrid quantum-classical computing work-flows
Spencer T. Stober, Stuart M. Harwood, Donny Greenberg +3
Quantum chemistry applications on quantum computers currently rely heavily on the variational quantum eigensolver (VQE) algorithm. This hybrid quantum-classical algorithm aims at f…
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…
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…
Rydberg atoms based creation of N particle GHZ state using STIRAP
Tanvi P. Gujarati
Schemes for creation of N particle entangled Greenberger-Horne-Zeilinger (GHZ) states are important for understanding multi-particle non-classical correlations. Here, a theoretical…