Related papers: A Computational Framework for Simulations of Dissi…
A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…
Many-body physics is one very well suited field for testing quantum algorithms and for finding working heuristics on present quantum computers. We have investigated the non-equilibrium dynamics of one- and two-electron systems, which are…
We develop a hybrid oscillator-qubit processor framework for quantum simulation of strongly correlated fermions and bosons that avoids the boson-to-qubit mapping overhead encountered in qubit hardware. This framework gives exact…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
Superconducting electrical circuits can be used to study the physics of cavity quantum electrodynamics (QED) in new regimes, therefore realizing circuit QED. For quantum information processing and quantum optics, an interesting regime of…
Quantum simulation represents the most promising quantum application to demonstrate quantum advantage on near-term noisy intermediate-scale quantum (NISQ) computers, yet available quantum simulation algorithms are prone to errors and thus…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Quantum simulation has begun to penetrate the field of quantum chemistry in hopes of efficiently calculating ground state energies and approximating real-time evolution. With modern research highlighting nonadiabatic dynamics, tunably…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
In circuit quantum acoustodynamics (cQAD), superconducting circuits are combined with acoustic resonators to create and control non-classical states of mechanical motion. Simulating these systems is challenging due to the extreme difference…
Simulations of quantum dynamics are a key application of near term quantum computing, but are hindered by the twin challenges of noise and small device scale, which limit the executable circuit depths and the number of qubits the algorithm…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
This paper provides the first ab-initio on-the-fly example of using the Quasi-Diabatic (QD) scheme for non-adiabatic simulations with diabatic dynamics approaches. The QD scheme provides a seamless interface between diabatic quantum…
Bosonic quantum devices, which utilize harmonic oscillator modes to encode information, are emerging as a promising alternative to conventional qubit-based quantum devices, especially for the simulation of vibrational dynamics and…
Quantum simulation offers a route to study open-system molecular dynamics in non-perturbative regimes by programming the interactions among electronic, vibrational, and environmental degrees of freedom on similar energy scales. Trapped-ion…
We develop a framework for simulating measure-preserving, ergodic dynamical systems on a quantum computer. Our approach provides a new operator-theoretic representation of classical dynamics by combining ergodic theory with quantum…
We study whether dissipative energy-transfer dynamics can be simulated on noisy near-term quantum hardware by treating device noise as a calibrated resource rather than purely as an error source. Focusing on a biased exciton dimer, we…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
Many physical and chemical processes in the condensed phase environment exhibit non-Markovian quantum dynamics. As such simulations are challenging on classical computers, we developed a variational quantum algorithm that is capable of…