Related papers: Electron-molecule scattering via R-matrix variatio…
The present study presents a comprehensive theoretical investigation of atom and asymmetric top molecule inelastic scattering based on the R-matrix formalism. The proposed methodology establishes a rigorous framework for treating inelastic…
A family of Variational Quantum Eigensolver (VQE) methods is designed to maximize the resource of existing noisy intermediate-scale quantum (NISQ) devices. However, VQE approaches encounter various difficulties in simulating molecules of…
Current gate-based quantum computers have the potential to provide a computational advantage if algorithms use quantum hardware efficiently. To make combinatorial optimization more efficient, we introduce the Filtering Variational Quantum…
Development of resource-friendly quantum algorithms remains highly desirable for noisy intermediate-scale quantum computing. Based on the variational quantum eigensolver (VQE) with unitary coupled cluster ansatz, we demonstrate that…
The variational quantum eigensolver (VQE) is one of the most promising quantum algorithms for the near-term noisy intermediate-scale quantum (NISQ) devices. The VQE typically involves finding the minimum energy of a quantum Hamiltonian…
Variational quantum algorithms (VQAs) are a modern family of quantum algorithms designed to solve optimization problems using a quantum computer. Typically VQAs rely on a feedback loop between the quantum device and a classical optimization…
Electron-atom collisions in warm dense plasmas are crucial for astrophysics and controlled fusion research, where calculating short-range scattering matrices under screening plasma potentials is essential. While electron-neutral atom…
Even a minor boost in solving combinatorial optimization problems can greatly benefit multiple industries. Quantum computers, with their unique information processing capabilities, hold promise for delivering such enhancements. The…
Variational approaches, such as variational Monte Carlo (VMC) or the variational quantum eigensolver (VQE), are powerful techniques to tackle the ground-state many-electron problem. Often, the family of variational states is not invariant…
Quantum chemistry applications on quantum computers currently rely heavily on the variational quantum eigensolver (VQE) algorithm. This hybrid quantum-classical algorithm aims at finding ground state solutions of molecular systems based on…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that…
Quantum computers have the potential to transform the ways in which we tackle some important problems. The efforts by companies like Google, IBM and Microsoft to construct quantum computers have been making headlines for years. Equally…
Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has…
Quantum chemistry is envisioned as an early and disruptive application for quantum computers. Yet, closer scrutiny of the proposed algorithms shows that there are considerable difficulties along the way. Here, we propose two criteria for…
The variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for current and near-term quantum devices. Despite its initial success, there is a lack of understanding involving several of its key aspects. There…
Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined…
Hybrid quantum-classical algorithms have been proposed as a potentially viable application of quantum computers. A particular example - the variational quantum eigensolver, or VQE - is designed to determine a global minimum in an energy…
Accurately modelling cold and ultracold reactive collisions occuring over deep potential wells, such as \ce{D+ + H2 -> H+ + HD}, requires the development of new theoretical and computational methodologies. One potentially useful framework…
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…