Related papers: Resource-Efficient Quantum Circuits for Molecular …
A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While…
We propose a qubit efficient scheme to study ground state properties of quantum many-body systems on near-term noisy intermediate scale quantum computers. One can obtain a tensor network representation of the ground state using a number of…
The Variational Quantum Eigensolver (VQE) is a promising algorithm for quantum computing applications in chemistry and materials science, particularly in addressing the limitations of classical methods for complex systems. This study…
Quantum Phase Estimation (QPE) stands as a pivotal quantum computing subroutine that necessitates an inverse Quantum Fourier Transform (QFT). However, it is imperative to recognize that enhancing the precision of the estimation inevitably…
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…
By exploiting the invariance of the molecular Hamiltonian by a unitary transformation of the orbitals it is possible to significantly shorter the depth of the variational circuit in the Variational Quantum Eigensolver (VQE) algorithm by…
We present a method to improve the convergence of variational algorithms based on hidden inverses to mitigate coherent errors. In the context of error mitigation, this means replacing the on hardware implementation of certain Hermitian…
Quantum computing offers a potential for algorithmic speedups for applications, such as large-scale simulations in chemistry and physics. However, these speedups must yield results that are sufficiently accurate to predict realistic…
We propose a variational quantum eigensolver (VQE) for the simulation of strongly-correlated quantum matter based on a multi-scale entanglement renormalization ansatz (MERA) and gradient-based optimization. This MERA quantum eigensolver can…
Recent advancements in Quantum Computing and Machine Learning have increased attention to Quantum Machine Learning (QML), which aims to develop machine learning models by exploiting the quantum computing paradigm. One of the widely used…
Variational Quantum Algorithms (VQAs) have emerged as a powerful class of algorithms that is highly suitable for noisy quantum devices. Therefore, investigating their design has become key in quantum computing research. Previous works have…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Simulating electronic structure on a quantum computer requires encoding of fermionic systems onto qubits. Common encoding methods transform a fermionic system of $N$ spin-orbitals into an $N$-qubit system, but many of the fermionic…
We perform a series of calculations using simulated QPUs, accelerated by the NVIDIA CUDA-Q platform, focusing on a molecular analog of an amine-functionalized metal-organic framework (MOF), a promising class of materials for CO$_2$ capture.…
Recent advances in quantum computing devices have brought attention to hybrid quantum-classical algorithms like the Variational Quantum Eigensolver (VQE) as a potential route to practical quantum advantage in chemistry. However, it is not…
Quantum computers are reaching one crucial milestone after another. Motivated by their progress in quantum chemistry, we have performed an extensive series of simulations of quantum-computer runs that were aimed at inspecting best-practice…
While numerical simulations are presented in most papers introducing new methods to enhance the VQE performance, comprehensive, comparative, and applied studies remain relatively rare. We present a comprehensive, yet concise guide for the…
We study the performance and resource usage of the variational quantum factoring (VQF) algorithm for different instance sizes and optimization algorithms. Our simulations show better chance of finding the ground state when using VQE rather…
There is no unique way to encode a quantum algorithm into a quantum circuit. With limited qubit counts, connectivities, and coherence times, circuit optimization is essential to make the best use of near-term quantum devices. We introduce…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…