Related papers: Molecular Electronic Structure Calculation via a Q…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
Quantum computing has emerged as a promising technology for solving problems that are intractable for classical computers. In this study, we introduce quantum computing and implement the Variational Quantum Eigensolver (VQE) algorithm using…
To understand the properties and interactions of materials, and determining the ground state energies is one of the important challenges in quantum chemistry, materials science, and quantum mechanics, where quantum computing can play an…
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry and condensed matter physics. Here, we propose a…
We use the Variational Quantum Eigensolver (VQE) as implemented in the Qiskit software package to compute the ground state energy of small molecules derived from water, H$_2$O, and hydrogen cyanide, HCN. The work aims to benchmark…
Quantum computing presents a promising path toward precise quantum chemical simulations, particularly for systems that challenge classical methods. This work investigates the performance of the Variational Quantum Eigensolver (VQE) in…
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…
Solving interacting multi-particle systems is a central challenge in quantum chemistry and condensed matter physics. In this work, we investigate the computation of ground states and ground-state energies for the He-H+ and H2O molecules…
The Variational Quantum Eigensolver (VQE) is a promising hybrid algorithm, utilizing both quantum and classical computers to obtain the ground state energy of molecules. In this context, this study applies VQE to investigate the ground…
Variational Quantum Eigensolvers (VQEs) represent a promising approach to computing molecular ground states and energies on modern quantum computers. These approaches use a classical computer to optimize the parameters of a trial wave…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
Current quantum computers are limited in the number of qubits and coherence time, constraining the algorithms executable with sufficient fidelity. The variational quantum eigensolver (VQE) is an algorithm to find an approximate ground state…
The development of quantum algorithms to solve quantum chemistry problems has offered a promising new paradigm of performing computer simulations at the scale of atoms and molecules. Although majority of the research so far has focused on…
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 consider the question of how correlated the system hardness is between classical algorithms of electronic structure theory in ground state estimation and quantum algorithms. To define the system hardness for classical algorithms we…
The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…
Solving electronic structure problems is considered one of the most promising applications of quantum computing. However, due to limitations imposed by the coherence time of qubits in the Noisy Intermediate Scale Quantum (NISQ) era or the…
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…
Feynmans ideas to employ quantum systems for simulating other quantum systems gave rise to quantum simulation. While current quantum computers are still prone to decoherence and rely on error correction, the development of hybrid algorithms…
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…