Related papers: Quantum algorithm for Ewald summation based comput…
Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic…
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…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
We present a new method, in the following called MMM2D, to accurately calculate the electrostatic energy and forces on charges being distributed in a two dimensional periodic array of finite thickness. It is not based on an Ewald summation…
Entanglement plays a crucial role in quantum physics and is the key resource in quantum information processing. However, entanglement detection and quantification are believed to be hard due to the operational impracticality of existing…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
The evaluation of the electrostatic potential is fundamental to the study of condensed phase systems. We discuss the calculation of the relevant lattice summations by Ewald-type techniques. A model charge density is introduced, that cancels…
Fast Ewald summation efficiently evaluates Coulomb interactions and is widely used in molecular dynamics simulations. It is based on a split into a short-range and a long-range part, where evaluation of the latter is accelerated using the…
We present quantum algorithms for the estimation of n-time correlation functions, the local and non-local density of states, and dynamical linear response functions. These algorithms are all based on block-encodings - a versatile technique…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…
A milestone in the field of quantum computing will be solving problems in quantum chemistry and materials faster than state-of-the-art classical methods. The current understanding is that achieving quantum advantage in this area will…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
Machine learning potentials (MLP) have revolutionized the field of atomistic simulations by describing the atomic interactions with the accuracy of electronic structure methods at a small fraction of the costs. Most current MLPs construct…
A quantum computer directly manipulates information stored in the state of quantum mechanical systems. The available operations have many attractive features but also underly severe restrictions, which complicate the design of quantum…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
We discuss the fundamental role of entanglement as the essential nonclassical feature providing the computational speed-up in the known quantum algorithms. We review the construction of the Fourier transform on an Abelian group and the…
We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged…
A novel quantum algorithm for solving the Boltzmann-Maxwell equations of the 6D collisionless plasma is proposed. The equation describes the kinetic behavior of plasma particles in electromagnetic fields and is known for the classical…