Related papers: Quantum Algorithm for Simulating Single-Molecule E…
The quantum transport formalism based on tight-binding models is known to be powerful in dealing with a wide range of open physical systems subject to external driving forces but is, at the same time, limited by the memory requirement's…
Electron transport in realistic physical and chemical systems often involves the non-trivial exchange of energy with a large environment, requiring the definition and treatment of open quantum systems. Because the time evolution of an open…
Perturbation theory is an important technique for reducing computational cost and providing physical insights in simulating quantum systems with classical computers. Here, we provide a quantum algorithm to obtain perturbative energies on…
Simulating quantum mechanics is known to be a difficult computational problem, especially when dealing with large systems. However, this difficulty may be overcome by using some controllable quantum system to study another less controllable…
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 chemical reactions on surfaces. In this work, we outline a…
We study the dynamics of many atoms in the recently proposed Single Atom Transistor setup [A. Micheli, A. J. Daley, D. Jaksch, and P. Zoller, Phys. Rev. Lett. 93, 140408 (2004)] using recently developed numerical methods. In this setup, a…
With the rapid progress in quantum hardware and software, the need for verification of quantum systems becomes increasingly crucial. While model checking is a dominant and very successful technique for verifying classical systems, its…
We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…
Quantum computing has brought a paradigm change in computer science, where non-classical technologies have promised to outperform their classical counterpart. Such an advantage was only demonstrated for tasks without practical applications,…
With the increasing size of quantum processors, sub-modules that constitute the processor hardware will become too large to accurately simulate on a classical computer. Therefore, one would soon have to fabricate and test each new design…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…
Recent advancements of intermediate-scale quantum processors have triggered tremendous interest in the exploration of practical quantum advantage. The simulation of fluid dynamics, a highly challenging problem in classical physics but vital…
We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the…
We describe a solid state implementation of a quantum computer using ballistic single electrons as flying qubits in 1D nanowires. We show how to implement all the steps required for universal quantum computation: preparation of the initial…
Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-quantization formalisms prevents…
There is a pressing need for more accurate computational simulations of the opto-electronic properties of defects in materials to aid in the development of quantum sensing platforms. In this work, we explore how quantum computers could be…
We conducted quantum simulations of strongly correlated systems using the quantum flow (QFlow) approach, which enables sampling large sub-spaces of the Hilbert space through coupled eigenvalue problems in reduced dimensionality active…
Simulations of stochastic processes play an important role in the quantitative sciences, enabling the characterisation of complex systems. Recent work has established a quantum advantage in stochastic simulation, leading to quantum devices…