Related papers: Differentiable quantum computational chemistry wit…
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a…
Quantum computing brings a promise of new approaches into computational quantum chemistry. While universal, fault-tolerant quantum computers are still not available, we want to utilize today's noisy quantum processors. One of their flagship…
This letter is a proof of concept for quantum power flow (QPF) algorithms which underpin various unprecedentedly efficient power system analytics exploiting quantum computing. Our contributions are three-fold: 1) Establish a…
Quantum Computers offer an intriguing challenge in modern Computer Science. With the inevitable physical limitations to Moore's Law, quantum hardware provides avenues to solve grander problems faster by utilizing Quantum Mechanical…
Accurate and efficient prediction of multi-scale flows remains a formidable challenge. Constructing theoretical models and numerical methods often involves the design and optimization of parameters. While gradient descent methods have been…
Quantum algorithms for simulating electronic ground states are slower than popular classical mean-field algorithms such as Hartree-Fock and density functional theory, but offer higher accuracy. Accordingly, quantum computers have been…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
Finding the ground state of a Hamiltonian system is of great significance in many-body quantum physics and quantum chemistry. We propose an improved iterative quantum algorithm to prepare the ground state of a Hamiltonian. The crucial point…
We introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, fermionic encoding, ansatz…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
In recent years Quantum Computing prominently entered in the field of Computational Chemistry, importing and transforming computational methods and ideas originally developed within other disciplines, such as Physics, Mathematics and…
In current noisy intermediate-scale quantum devices, hybrid quantum-classical neural networks (HQNNs) represent a promising solution that combines the strengths of classical machine learning with quantum computing capabilities. Compared to…
Quantum computers have an exponential speed-up advantage over classical computers. One of the most prominent utilities of quantum computers is their ability to study complex quantum systems in various fields using quantum computational…
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…
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…
Protein folding processes are a vital aspect of molecular biology that is hard to simulate with conventional computers. Quantum algorithms have been proven superior for certain problems and may help tackle this complex life science…
Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
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…
Quantum computers have demonstrated utility in simulating quantum systems beyond brute-force classical approaches. As the community builds on these demonstrations to explore using quantum computing for applied research, algorithms and…