48 citations · 167 across the 11 of their papers we have counts for
12 papers
Synthetic Stochastic Time Series from Generative Models
Zongwei Huang, Bradley S. Harris, Slater T. Bakenhaster +5
Obtaining statistically converged time-series data represents a fundamental challenge in computational chemistry, where sampling is constrained by the prohibitive computational cos…
A Quantum Algorithm for Simulating Nonunitary Dynamics Governed by Nonautonomous Linear Ordinary Differential Equations
Pouya Khazaei, Eitan Geva
Nonautonomous linear ordinary differential equations of the form , where is non-skew-symmetric, are often used to describe nonunitary dynamics in a…
Cavity-Modified Nonequilibrium Fermi's Golden Rule Rate Coefficients from Cavity-Free Inputs
Pouya Khazaei, Eitan Geva
The Nonequilibrium Fermi's Golden Rule (NE-FGR) provides a convenient theoretical framework for calculating the charge transfer rate between a photoexcited bright donor electronic…
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…
A Roadmap for Simulating Chemical Dynamics on a Parametrically Driven Bosonic Quantum Device
Delmar G. A. Cabral, Pouya Khazaei, Brandon C. Allen +8
Chemical reactions are commonly described by the reactive flux transferring population from reactants to products across a double-well free energy barrier. Dynamics often involves…
Asymmetry Control in a Parametric Oscillator for the Quantum Simulation of Chemical Activation
Alejandro Cros Carrillo de Albornoz, Rodrigo G. Cortiñas, Max Schäfer +8
Dissipative tunneling remains a cornerstone effect in quantum mechanics. In chemistry, it plays a crucial role in governing the rates of chemical reactions, often modeled as the mo…
Simulating Electron Transfer in a Molecular Triad within an Optical Cavity Using NISQ Computers
Ningyi Lyu, Pouya Khazaei, Eitan Geva +1
We present a quantum algorithm based on the Tensor-Train Thermo-Field Dynamics (TT-TFD) method to simulate the open quantum system dynamics of intramolecular charge transfer modula…
Simulating Chemistry on Bosonic Quantum Devices
Rishab Dutta, Delmar G. A. Cabral, Ningyi Lyu +23
Bosonic quantum devices offer a novel approach to realize quantum computations, where the quantum two-level system (qubit) is replaced with the quantum (an)harmonic oscillator (qum…
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…
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…
CTRAMER: An open source software package for correlating interfacial charge transfer rate constants with donor acceptor geometries in organic photovoltaic materials
Jacob Tinnin, Huseyin Aksu, Zhengqing Tong +5
In this paper we present CTRAMER (Charge Transfer RAtes from Molecular dynamics, Electronic structure, and Rate theory), an open source software package for calculating interfacial…