Related papers: Resource analysis of quantum algorithms for coarse…
Steric clashes pose a challenge when exploring dense protein systems using conventional explicit-chain methods. A minimal example is a single lattice protein confined on a minimal grid, with no free sites. Finding its minimum energy is a…
It is the first step for understanding how RNA structure folds from base sequences that to know how its secondary structure is formed. Traditional energy-based algorithms are short of precision, particularly for non-nested sequences, while…
Quantum computers can solve certain problems more efficiently than any possible conventional computer. Small quantum algorithms have been demonstrated on multiple quantum computing platforms, many specifically tailored in hardware to…
Quantum machine learning has the potential for broad industrial applications, and the development of quantum algorithms for improving the performance of neural networks is of particular interest given the central role they play in machine…
The quantum circuit model is the de-facto way of designing quantum algorithms. Yet any level of abstraction away from the underlying hardware incurs overhead. In the era of near-term, noisy, intermediate-scale quantum (NISQ) hardware with…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
As quantum computers become available to the general public, the need has arisen to train a cohort of quantum programmers, many of whom have been developing classical computer programs for most of their careers. While currently available…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
A number of quantum algorithms have been performed on small quantum computers; these include Shor's prime factorization algorithm, error correction, Grover's search algorithm and a number of analog and digital quantum simulations. Because…
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing…
Quantum computing holds promise for revolutionizing computational chemistry simulations, particularly in drug discovery. However, current quantum hardware is limited by noise and scale, necessitating bridging technologies. This study…
Simulation of quantum systems is expected to be one of the most important applications of quantum computing, with much of the theoretical work so far having focused on fermionic and spin-$\frac{1}{2}$ systems. Here, we instead consider…
In this work we propose an approach for implementing time-evolution of a quantum system using product formulas. The quantum algorithms we develop have provably better scaling (in terms of gate complexity and circuit depth) than a naive…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
Quantum simulation is a foundational application for quantum computers, projected to offer insights into complex quantum systems beyond the reach of classical computation. However, with the exception of Trotter-based methods, which suffer…
Quantum simulation uses a well-known quantum system to predict the behavior of another quantum system. Certain limitations in this technique arise, however, when applied to specific problems, as we demonstrate with a theoretical and…
Structure-based virtual screening must address a combinatorial explosion arising from up to 10^60 drug-like molecules, multiple conformations of proteins and ligands, and all possible spatial translations and rotations of ligands within the…
Geometry and dimensionality have played crucial roles in our understanding of the fundamental laws of nature, with examples ranging from curved space-time in general relativity to modern theories of quantum gravity. In quantum many-body…
The real world obeys quantum physics and quantum computing presents an alternative way to map physical problems to systems that follow the same laws. Such computation fundamentally constitutes a better way to understand the most challenging…
We show how a quantum computer may efficiently simulate a disordered Hamiltonian, by incorporating a pseudo-random number generator directly into the time evolution circuit. This technique is applied to quantum simulation of few-body…