Related papers: Quantum computing applied to calculations of molec…
We discuss a model for quantum computing with initially mixed states. Although such a computer is known to be less powerful than a quantum computer operating with pure (entangled) states, it may efficiently solve some problems for which no…
Quantum computing has the potential to accelerate various domains: scientific computation, machine learning, and optimization. Recently, Rydberg atom quantum computing has emerged as a promising quantum computing technology, especially with…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
The escalating impacts of climate change and the increasing demand for sustainable development and natural resource management necessitate innovative technological solutions. Quantum computing (QC) has emerged as a promising tool with the…
Quantum computing promises the ability to compute properties of quantum systems exponentially faster than classical computers. Quantum advantage is achieved when a practical problem is solved more efficiently on a quantum computer than on a…
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last…
Quantum computing and quantum Monte Carlo (QMC) are respectively the state-of-the-art quantum and classical computing methods for understanding many-body quantum systems. Here, we propose a hybrid quantum-classical algorithm that integrates…
The article presents an introductory review of quantum algorithms for non-relativisitc as well as relativistic four component molecular energy calculations developed in past few years.
We introduce two kinds of quantum algorithms to explore microcanonical and canonical properties of many-body systems. The first one is a hybrid quantum algorithm that, given an efficiently preparable state, computes expectation values in a…
Binding energy is a fundamental thermodynamic property that governs molecular interactions, playing a crucial role in fields such as healthcare and the natural sciences. It is particularly relevant in drug development, vaccine design, and…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Solving quantum molecular systems presents a significant challenge for classical computation. The advent of early fault-tolerant quantum computing (EFTQC) devices offers a promising avenue to address these challenges, leveraging advanced…
Quantum Reservoir Computing (QRC) harnesses quantum systems to tackle intricate computational problems with exceptional efficiency and minimized energy usage. This paper presents a QRC framework that utilizes a minimalistic quantum…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
Quantum computing promises to speed up some of the most challenging problems in science and engineering. Quantum algorithms have been proposed showing theoretical advantages in applications ranging from chemistry to logistics optimization.…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to…
Quantum computing has the potential to solve many computational problems exponentially faster than classical computers. The high shares of renewables and the wide deployment of converter-interfaced resources require new tools that shall…
The use of quantum computers to calculate the ground state (lowest) energies of a spin lattice of electrons described by the Fermi-Hubbard model of great importance in condensed matter physics has been studied. The ability of quantum bits…
Numerous reports claim that quantum advantage, which should emerge as a direct consequence of the advent of quantum computers, will herald a new era of chemical research because it will enable scientists to perform the kinds of quantum…