Related papers: Maple's Quantum Chemistry Package in the Chemistry…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
Quantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provides a modular, portable collection of high-performance…
This Mathematica 5.2 package~\footnote{QDENSITY is available at http://www.pitt.edu/~tabakin/QDENSITY} is a simulation of a Quantum Computer. The program provides a modular, instructive approach for generating the basic elements that make…
Convenient and simple numerical techniques for performing quantum computations based on matrix representations of Hilbert space operators are presented and illustrated by various examples. The applications include the calculations of…
Multitime quantum correlation functions are central objects in physical science, offering a direct link between experimental observables and the dynamics of an underlying model. While experiments such as 2D spectroscopy and quantum control…
This paper introduces a Quantum Correlation Matrix Memory (QCMM) and Enhanced QCMM (EQCMM), which are useful to work with quantum memories. A version of classical Gram-Schmidt orthogonalisation process in Dirac notation (called Quantum…
We describe QWalk, a new computational package capable of performing Quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
We describe QGLAB, a new MATLAB package for analyzing partial differential equations on quantum graphs. The software is built on the existing, object-oriented MATLAB directed-graph class, inheriting its structure and adding additional…
Quantum computing is an emerging field with growing implications across science and industry, making early educational exposure increasingly important. This paper examines how quantum computing concepts can be introduced into high-school…
The quantum chromodynamics (QCD) phase diagram, which reveals the state of strongly interacting matter at different temperatures and densities, is key to answering open questions in physics, ranging from the behavior of particles in neutron…
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…
First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…
Quantum computing promises potential for science and industry by solving certain computationally complex problems faster than classical computers. Quantum computing systems evolved from monolithic systems towards modular architectures…
A program package, which facilitates computations in the framework of Analytic approach to QCD, is developed and described in details. The package includes the explicit expressions for relevant spectral functions calculated up to the…
Quantum machine learning (QML) is the use of quantum computing for the computation of machine learning algorithms. With the prevalence and importance of classical data, a hybrid quantum-classical approach to QML is called for. Parameterized…
First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling…
This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in…
We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at \url{https://github.com/LCPQ/qcmath}. This…
We propose the QHyper library, which is aimed at researchers working on computational experiments with a variety of quantum combinatorial optimization solvers. The library offers a simple and extensible interface for formulating…