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Recent advances in quantum computing and their increased availability has led to a growing interest in possible applications. Among those is the solution of partial differential equations (PDEs) for, e.g., material or flow simulation.…
The exact evaluation of the molecular ground state in quantum chemistry requires an exponentially increasing computational cost. Quantum computation is a promising way to overcome the exponential problem using polynomial-time quantum…
As the advances in quantum hardware bring us into the noisy intermediate-scale quantum (NISQ) era, one possible task we can perform without quantum error correction using NISQ machines is the variational quantum eigensolver (VQE) due to its…
Using quantum devices supported by classical computational resources is a promising approach to quantum-enabled computation. One example of such a hybrid quantum-classical approach is the variational quantum eigensolver (VQE) built to…
Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Contemporary quantum technologies face major difficulties in fault tolerant quantum computing with error correction, and focus instead on various shades of quantum simulation (Noisy Intermediate Scale Quantum, NISQ) devices, analogue and…
The inherent noise in current Noisy Intermediate-Scale Quantum (NISQ) devices presents a major obstacle to the accurate implementation of quantum algorithms such as the Variational Quantum Eigensolver (VQE) for quantum chemistry…
We present a hardware-efficient optimization scheme for quantum chemistry calculations, utilizing the Sampled Quantum Diagonalization (SQD) method. Our algorithm, optimized SQD (SQDOpt), combines the classical Davidson method technique with…
Quantum simulations of chemistry in first quantization offer important advantages over approaches in second quantization including faster convergence to the continuum limit and the opportunity for practical simulations outside the…
As medium-scale quantum computers progress, the application of quantum algorithms across diverse fields like simulating physical systems, chemistry, optimization, and cryptography becomes more prevalent. However, these quantum computers,…
Variational quantum algorithms (VQAs) provide a promising approach to achieve quantum advantage in the noisy intermediate-scale quantum era. In this era, quantum computers experience high error rates and quantum error detection and…
Unitary Coupled Cluster (UCC) approaches are an appealing route to utilising quantum hardware to perform quantum chemistry calculations, as quantum computers can in principle perform UCC calculations in a polynomially scaling fashion, as…
Quantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classical approaches. A critical component of any quantum algorithm…
Quantum phase estimation (QPE) is one of the core algorithms for quantum computing. It has been extensively studied and applied in a variety of quantum applications such as the Shor's factoring algorithm, quantum sampling algorithms and the…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
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…
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
This work presents a comprehensive overview of variational quantum computing and their key role in advancing quantum simulation. This work explores the simulation of quantum systems and sets itself apart from approaches centered on…
Variational quantum algorithm (VQA), which is comprised of a classical optimizer and a parameterized quantum circuit, emerges as one of the most promising approaches for harvesting the power of quantum computers in the noisy intermediate…