48 citations · 376 across the 22 of their papers we have counts for
22 papers
Error-Mitigation Enabled Multicomponent Quantum Simulations Beyond the Born-Oppenheimer Approximation
Delmar G. A. Cabral, Brandon Allen, Fabijan Pavošević +6
We introduce a multicomponent unitary coupled cluster framework for quantum simulations of molecular systems that incorporate both electronic and nuclear quantum effects beyond the…
A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation
Anthony M. Smaldone, Yu Shee, Gregory W. Kyro +4
The success of the self-attention mechanism in classical machine learning models has inspired the development of quantum analogs aimed at reducing computational overhead. Self-atte…
A Computational Framework for Simulations of Dissipative Non-Adiabatic Dynamics on Hybrid Oscillator-Qubit Quantum Devices
Nam P. Vu, Daniel Dong, Xiaohan Dan +3
We introduce a computational framework for simulating non-adiabatic vibronic dynamics on circuit quantum electrodynamics (cQED) platforms. Our approach leverages hybrid oscillator-…
Simulating Non-Markovian Quantum Dynamics on NISQ Computers Using the Hierarchical Equations of Motion
Xiaohan Dan, Eitan Geva, Victor S. Batista
Quantum computing offers promising new avenues for tackling the long-standing challenge of simulating the quantum dynamics of complex chemical systems, particularly open quantum sy…
Characterizing conical intersections of nucleobases on quantum computers
Yuchen Wang, Cameron Cianci, Irma Avdic +7
Hybrid quantum-classical computing algorithms offer significant potential for accelerating the calculation of the electronic structure of strongly correlated molecules. In this wor…
Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries
Anthony M. Smaldone, Yu Shee, Gregory W. Kyro +8
The nexus of quantum computing and machine learning - quantum machine learning - offers the potential for significant advancements in chemistry. This review specifically explores t…
Subspace-Search Quantum Imaginary Time Evolution for Excited State Computations
Cameron Cianci, Lea F. Santos, Victor S. Batista
Quantum systems in excited states are attracting significant interest with the advent of noisy intermediate scale quantum (NISQ) devices. While ground states of small molecular sys…
Simulating electronic structure on bosonic quantum computers
Rishab Dutta, Nam P. Vu, Chuzhi Xu +7
Quantum harmonic oscillators, or qumodes, provide a promising and versatile framework for quantum computing. Unlike qubits, which are limited to two discrete levels, qumodes have a…
Quantum to Classical Neural Network Transfer Learning Applied to Drug Toxicity Prediction
Anthony M. Smaldone, Victor S. Batista
Toxicity is a roadblock that prevents an inordinate number of drugs from being used in potentially life-saving applications. Deep learning provides a promising solution to finding…
Holographic Gaussian Boson Sampling with Matrix Product States on 3D cQED Processors
Ningyi Lyu, Paul Bergold, Micheline B. Soley +2
We introduce quantum circuits for simulations of multi-mode state-vectors on 3D cQED processors, using matrix product state representations. The circuits are demonstrated as applie…
Driving superconducting qubits into chaos
Jorge Chávez-Carlos, Miguel A. Prado Reynoso, Ignacio García-Mata +4
Kerr parametric oscillators are potential building blocks for fault-tolerant quantum computers. They can stabilize Kerr-cat qubits, which offer advantages toward the encoding and m…
Mapping Molecular Hamiltonians into Hamiltonians of Modular cQED Processors
Ningyi Lyu, Alessandro Miano, Ioannis Tsioutsios +7
We introduce a general method based on the operators of the Dyson-Masleev transformation to map the Hamiltonian of an arbitrary model system into the Hamiltonian of a circuit Quant…
Development of a new quantum trajectory molecular dynamics framework
Pontus Svensson, Thomas Campbell, Frank Graziani +6
An extension to the wave packet description of quantum plasmas is presented, where the wave packet can be elongated in arbitrary directions. A generalised Ewald summation is constr…
Spectral kissing and its dynamical consequences in the squeeze-driven Kerr oscillator
Jorge Chávez-Carlos, Talía L. M. Lezama, Rodrigo G. Cortiñas +5
Transmon qubits are the predominant element in circuit-based quantum information processing, such as existing quantum computers, due to their controllability and ease of engineerin…
Simulating Open Quantum System Dynamics on NISQ Computers with Generalized Quantum Master Equations
Yuchen Wang, Ellen Mulvihill, Zixuan Hu +7
We present a quantum algorithm based on the Generalized Quantum Master Equation (GQME) approach to simulate open quantum system dynamics on noisy intermediate-scale quantum (NISQ)…
Tensor-Train Thermo-Field Memory Kernels for Generalized Quantum Master Equations
Ningyi Lyu, Ellen Mulvihill, Micheline B. Soley +2
The generalized quantum master equation (GQME) approach provides a rigorous framework for deriving the exact equation of motion for any subset of electronic reduced density matrix…
Variational quantum iterative power algorithms for global optimization
Thi Ha Kyaw, Micheline B. Soley, Brandon Allen +4
We introduce a family of variational quantum algorithms called quantum iterative power algorithms (QIPA) that outperform existing hybrid near-term quantum algorithms of the same ki…
Ultrafast Charge Migration Dynamics in Enol Keto Tautomerization Monitored with a Local Soft-X-Ray Probe
Micheline B. Soley, Pablo E. Videla, Erik T. J. Nibbering +1
Proton-coupled electron transfer (PCET) is the underlying mechanism governing important reactions ranging from water splitting in photosynthesis to oxygen reduction in hydrogen fue…
Tensor-Train Split Operator KSL (TT-SOKSL) Method for Quantum Dynamics Simulations
Ningyi Lyu, Micheline B. Soley, Victor S. Batista
Numerically exact simulations of quantum reaction dynamics, including non-adiabatic effects in excited electronic states, are essential to gain fundamental insights into ultrafast…
Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations
Micheline B. Soley, Paul Bergold, Alex A. Gorodetsky +1
Methods for efficient simulations of multidimensional quantum dynamics are essential for theoretical studies of chemical systems where quantum effects are important, such as those…
Iterative Power Algorithm for Global Optimization with Quantics Tensor Trains
Micheline B. Soley, Paul Bergold, Victor S. Batista
Optimization algorithms play a central role in chemistry since optimization is the computational keystone of most molecular and electronic structure calculations. Herein, we introd…
Multi-time Formulation of Matsubara Dynamics
Kenneth A. Jung, Pablo E. Videla, Victor S. Batista
Matsubara dynamics has recently emerged as the most general form of a quantum-Boltzmann-conserving classical dynamics theory for the calculation of single-time correlation function…