Related papers: Simulating Electron Transfer in a Molecular Triad …
Current and near term quantum computers (i.e. NISQ devices) are limited in their computational power in part due to qubit decoherence. Here we seek to take advantage of qubit decoherence as a resource in simulating the behavior of real…
Quantum computers possess the potential to process data using a remarkably reduced number of qubits compared to conventional bits, as per theoretical foundations. However, recent experiments have indicated that the practical feasibility of…
Nuclear quantum effects and non-Born--Oppenheimer effects play a vital role in many chemical and biological processes, motivating the incorporation of such effects into dynamical simulations. In real-time nuclear--electronic orbital…
We propose a novel type of a Bose-Hubbard ladder model based on an open quantum-gas--cavity-QED setup to study the physics of dynamical gauge potentials. Atomic tunneling along opposite directions in the two legs of the ladder is mediated…
With the surge of quantum computing platforms that continue to push the boundaries of capabilities of noisy intermediate-scale quantum computers, there is a growing interest in finding relevant applications and quantifying the corresponding…
In digital quantum simulation of fermionic models with qubits, non-local maps for encoding are often encountered. Such maps require linear or logarithmic overhead in circuit depth which could render the simulation useless, for a given…
To assess whether a gate-based quantum algorithm can be executed successfully on a noisy intermediate-scale quantum (NISQ) device, both complexity and actual value of quantum resources should be considered carefully. Based on quantum phase…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
Quantum many-core processors are envisioned as the ultimate solution for the scalability of quantum computers. Based upon Noisy Intermediate-Scale Quantum (NISQ) chips interconnected in a sort of quantum intranet, they enable large…
We propose a quantum simulation of a two-level atom coupled to a single mode of the electromagnetic field in the ultrastrong-coupling regime based upon resonant Raman transitions in an atom interacting with a high finesse optical cavity…
The recently introduced multisite tensor network path integral (MS-TNPI) method [Bose and Walters, J. Chem. Phys., 2022, 156, 24101.] for simulation of quantum dynamics of extended systems has been shown to be effective in studying…
We introduce an algorithmic framework based on tensor networks for computing fluid flows around immersed objects in curvilinear coordinates. We show that the tensor network simulations can be carried out solely using highly compressed…
We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Matrix Embedding Theory (DMET) embedding procedure with the…
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the canonical reaction coordinate -- the vertical energy gap. For these calculations, electron transfer is typically…
Simulating the dynamics of many-body quantum systems is believed to be one of the first fields that quantum computers can show a quantum advantage over classical computers. Noisy intermediate-scale quantum (NISQ) algorithms aim at…
We report the capability to simulate in a quantum mechanical tight-binding (TB) atomistic fashion NW devices featuring several hundred to millions of atoms and diameter up to 18 nm. Such simulations go far beyond what is typically…
Although the dynamics of charge transfer (CT) processes can be probed with ultimate lifetime resolution, the helplessness to control CT at the nanoscale constitutes one of the most important road-blocks to revealing some of its deep…
To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R. P. Feynman. However, the huge computation time required for…
We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition.…
The simulation of non-Markovian quantum dynamics plays an important role in the understanding of charge and exciton dynamics in the condensed phase environment, and yet it remains computationally expensive on classical computers. We have…