Related papers: QCMATH: Mathematica modules for electronic structu…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
equilibrium-c (eqc) is a program for computing the composition of gas mixtures in chemical equilibrium. In typical usage, the program is given a known thermodynamic state, such as fixed temperature and pressure, as well as an initial…
MathLink is Wolfram Research's protocol for communicating with the Mathematica Kernel and is used extensively in their own Notebook Frontends. The Mathematica Book insinuates that linking C programs with MathLink is straightforward but in…
We present the VECMA toolkit (VECMAtk), a flexible software environment for single and multiscale simulations that introduces directly applicable and reusable procedures for verification, validation (V&V), sensitivity analysis (SA) and…
Variational quantum algorithms exploit the features of superposition and entanglement to optimize a cost function efficiently by manipulating the quantum states. They are suitable for noisy intermediate-scale quantum (NISQ) computers that…
Quantum computing (QC) is no longer only a scientific interest but is rapidly becoming an industrially available technology that can potentially tackle the limitations of classical computing. Over the last few years, major technology giants…
Quantum computers have the potential to transform the ways in which we tackle some important problems. The efforts by companies like Google, IBM and Microsoft to construct quantum computers have been making headlines for years. Equally…
In this paper, we present the Quantum Information Software Developer Kit - Qiskit, for teaching quantum computing to undergraduate students, with basic knowledge of quantum mechanics postulates. We focus on presenting the construction of…
Quantum computing is a rapidly evolving field encompassing various disciplines such as physics, mathematics, computer engineering, and computer science. Teaching quantum computing in a concise and effective manner can be challenging,…
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…
In this work we introduce Qumin, a novel quantum programming language with a focus on providing an easy to use, minimalist, high-level, and easily extensible platform for quantum programming. Qumin's design concentrates on encompassing the…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
We develop a framework which aims to simplify the analysis of quantum states and quantum operations by harnessing the potential of function programming paradigm. We show that the introduced framework allows a seamless manipulation of…
This tutorial introduces quantum computing with a focus on the applicability of formal methods in this relatively new domain. We describe quantum circuits and convey an understanding of their inherent combinatorial nature and the…
A Mathematica package for color summed calculations in QCD (SU(Nc)) is presented. Color contractions of any color amplitude appearing in QCD may be performed, and the package uses a syntax which is very similar to how color structure is…
Quantum computing exploits quantum phenomena such as superposition and entanglement to realize a form of parallelism that is not available to traditional computing. It offers the potential of significant computational speed-ups in quantum…
We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern versions of QMC algorithms in an accessible format, enabling…
We present an open-source computer program written in Python language for quantum measurement and related issues. In our program, quantum states and operators, including quantum gates, can be developed into a quantum-object function…