Related papers: OpenFermion: The Electronic Structure Package for …
Quantum Phase Estimation is one of the most useful quantum computing algorithms for quantum chemistry and as such, significant effort has been devoted to designing efficient implementations. In this article, we introduce TFermion, a library…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Simulating fermionic systems on a quantum computer requires representing fermionic states using qubits. The complexity of many simulation algorithms depends on the complexity of implementing rotations generated by fermionic…
Many-body fermionic systems can be simulated in a hardware-efficient manner using a fermionic quantum processor. Neutral atoms trapped in optical potentials can realize such processors, where non-local fermionic statistics are guaranteed at…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
As quantum computers advance, the complexity of the software they can execute increases as well. To ensure this software is efficient, maintainable, reusable, and cost-effective -key qualities of any industry-grade software-mature software…
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removing the need to explicitly derive expressions for gradients,…
ArQTiC is an open-source, full-stack software package built for the simulations of materials on quantum computers. It currently can simulate materials that can be modeled by any Hamiltonian derived from a generic, one-dimensional,…
The simulation of quantum many-body systems, relevant for quantum chemistry and condensed matter physics, is one of the most promising applications of near-term quantum computers before fault-tolerance. However, since the vast majority of…
Non-Markovian dynamics arising from the strong coupling of a system to a structured environment is essential in many applications of quantum mechanics and emerging technologies. Deriving an accurate description of general quantum dynamics…
Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers,…
Background. In the realm of software engineering, there are widely accepted guidelines for reporting and creating laboratory packages. Unfortunately, the landscape differs considerably in the emerging field of quantum computing. To the best…
As quantum internet technologies develop, the need for simulation software and education for quantum internet rises. QuNetSim aims to fill this need. QuNetSim is a Python software framework that can be used to simulate quantum networks up…
Near-term quantum simulators are mostly based on qubit-based architectures. However, their imperfect nature significantly limits their practical application. The situation is even worse for simulating fermionic systems, which underlie most…
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,…
Digital quantum computers provide a computational framework for solving the Schr\"{o}dinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed…
We present the first open access version of the QMeCha (Quantum MeCha) code, a quantum Monte Carlo (QMC) package developed to study many-body interactions between different types of quantum particles, with a modular and easy-to-expand…
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…
Learning exchange correlation functionals, used in quantum chemistry calculations, from data has become increasingly important in recent years, but training such a functional requires sophisticated software infrastructure. For this reason,…
Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the fermionic problem in a bosonic system of qubits. By exploiting the block diagonality of a fermionic Hamiltonian, we show that the number of…