Related papers: Quantum ESPRESSO: a modular and open-source softwa…
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory,…
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
We present Quantum MASALA, a compact package that implements different electronic structure methods in Python using the plane-wave basis. Within just 8100 lines of pure Python code, we have implemented Density Functional Theory (DFT),…
We introduce ProjectQ, an open source software effort for quantum computing. The first release features a compiler framework capable of targeting various types of hardware, a high-performance simulator with emulation capabilities, and…
We present an open-source software for the simulation of observables in magnetic resonance experiments, including nuclear magnetic/quadrupole resonance NMR/NQR and electron spin resonance (ESR), developed to assist experimental research in…
QUESO stands for Quantification of Uncertainty for Estimation, Simulation and Optimization and consists of algorithms and C++ classes intended for research in uncertainty quantification, including the solution of statistical inverse problem…
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…
Making quantum mechanical equations and concepts come to life through interactive simulation and visualization are commonplace for augmenting learning and teaching. However, graphical visualizations nearly always exhibit a set of hard-coded…
Orbital magnetization, a key property arising from the orbital motion of electrons, plays a crucial role in determining the magnetic behavior of molecules and solids. Despite its straightforward calculation in finite systems, the…
This paper presents QCommE2E as an open-source simulation framework for end-to-end quantum communication systems, with explicit tutorial emphasis. The primary objective is to develop a comprehensive framework that includes transmitters,…
ESPResSo 4.0 is an extensible simulation package for research on soft matter. This versatile molecular dynamics program was originally developed for coarse-grained simulations of charged systems Limbach et al., Comput. Phys. Commun. 174,…
Commercially available Noisy Intermediate-Scale Quantum (NISQ) devices now make small hybrid quantum-classical experiments practical, but many tools hide configuration or demand ad-hoc scripting. We introduce the Quantum Experiment…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…
Quantum optimal control includes the family of pulse-shaping algorithms that aim to unlock the full potential of a variety of quantum technologies. Our Quantum Optimal Control Suite (QuOCS) unites experimental focus and model-based…
We introduce the Piquasso quantum programming framework, a full-stack open-source software platform for the simulation and programming of photonic quantum computers. Piquasso can be programmed via a high-level Python programming interface…
Quantum computing represents a revolutionary computational paradigm with the potential to address challenges beyond classical computers' capabilities. The development of robust quantum software is indispensable to unlock the full potential…
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…