Related papers: Simulating Electron Transfer in a Molecular Triad …
We present a methodology to simulate the quantum thermodynamics of thermal machines which are built from an interacting working medium in contact with fermionic reservoirs at fixed temperature and chemical potential. Our method works at…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
DL_POLY Quantum 2.1 is introduced here as a highly modular, sustainable, and scalable general-purpose molecular dynamics (MD) simulation software for large-scale long-time MD simulations of condensed phase and interfacial systems with the…
We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecular dynamics (MD) package. The platform, denoted Quantum-HP,…
Quantum power flow (QPF) provides inspiring directions for tackling power flow's computational burdens leveraging quantum computing. However, existing QPF methods are mainly based on noise-sensitive quantum algorithms, whose practical…
In recent years, near-term noisy intermediate scale quantum (NISQ) computing devices have become available. One of the most promising application areas to leverage such NISQ quantum computer prototypes is quantum machine learning. While…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
Photosynthesis is an important and complex physical process in nature, whose comprehensive understanding would have many relevant industrial applications, for instance in the field of energy production. In this paper we propose a quantum…
In the current era of noisy intermediate-scale quantum (NISQ) devices, research in the theory of open system dynamics has a crucial role to play. In particular, understanding and quantifying memory effects in quantum systems is critical to…
Large-scale numerical simulations of the Hamiltonian dynamics of a Noisy Intermediate Scale Quantum (NISQ) computer - a digital twin - could play a major role in developing efficient and scalable strategies for tuning quantum algorithms for…
Injection from metallic electrodes serves as a main channel of charge generation in organic semiconducting devices and the quantum effect is normally regarded to be essential. We develop a dynamic approach based upon the surface hopping…
We theoretically investigate a single fluorescent molecule as a hybrid quantum optical device, in which multiple external laser sources exert control of the vibronic states. In the high-saturation regime, a coherent interaction is…
The advection-diffusion equation is simulated on a superconducting quantum computer via several quantum algorithms. Three formulations are considered: (1) Trotterization, (2) variational quantum time evolution (VarQTE), and (3) adaptive…
We significantly enhance the simulation accuracy of initial Trotter circuits for Hamiltonian simulation of quantum systems by integrating first-order Riemannian optimization with tensor network methods. Unlike previous approaches, our…
Methods for efficient simulations of multidimensional quantum dynamics are essential for theoretical studies of chemical systems where quantum effects are important, such as those involving rearrangements of protons or electronic…
A computational fluid dynamics (CFD) simulation framework for fluid-flow prediction is developed on the Tensor Processing Unit (TPU) platform. The TPU architecture is featured with accelerated dense matrix multiplication, large high…
Digital quantum simulation offers a promising route for studying quantum dynamics, but efficient operator representations and circuit depth remain key challenges for near-term hardware. We investigate one-dimensional wave packet dynamics…
Characterisation protocols have so far played a central role in the development of noisy intermediate-scale quantum (NISQ) computers capable of impressive quantum feats. This trajectory is expected to continue in building the next…
Currently available noisy intermediate-scale quantum (NISQ) devices are limited by the number of qubits that can be used for quantum chemistry calculations on molecules. We show herein that the number of qubits required for simulations on a…