Related papers: Maple's Quantum Chemistry Package in the Chemistry…
Characterizing quantum phases-of-matter at finite-temperature is essential for understanding complex materials and large-scale thermodynamic phenomena. Here, we develop algorithmic protocols for simulating quantum thermodynamics on quantum…
We present a basic high-level structures used for developing quantum programming languages. The presented structures are commonly used in many existing quantum programming languages and we use quantum pseudo-code based on QCL quantum…
The nascent but rapidly growing field of Quantum Information Science and Technology has led to an increased demand for skilled quantum workers and an opportunity to build a diverse workforce at the outset. In order to meet this demand and…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work, ultra-cold fermionic atoms have been proposed for these purposes by showing…
Quantum computing (QC) and machine learning (ML), taken individually or combined into quantum-assisted ML (QML), are ascending computing paradigms whose calculations come with huge potential for speedup, increase in precision, and resource…
Interest in quantum machine learning is increasingly growing due to its potential to offer more efficient solutions for problems that are difficult to tackle with classical methods. In this context, the research work presented here focuses…
Calculating the observable properties of chemical systems is often classically intractable and is widely viewed as a promising application of quantum information processing. Yet one of the most common and important chemical systems in…
Catalytic processes are vital in the chemical industry, with nitrogen-to-ammonia conversion being a major industrial process. Designing catalysts relies on computational chemistry methods like Density Functional Theory (DFT), which have…
If a large Quantum Computer (QC) existed today, what type of physical problems could we efficiently simulate on it that we could not simulate on a classical Turing machine? In this paper we argue that a QC could solve some relevant physical…
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…
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…
Cylindrical algebraic decomposition (CAD) is an important tool for the investigation of semi-algebraic sets. Originally introduced by Collins in the 1970s for use in quantifier elimination it has since found numerous applications within…
We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
We introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, fermionic encoding, ansatz…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
A flagship application of quantum computers is the simulation of other quantum systems, including quantum field theories. In this article, we show how quantum computers can be employed to naturally calculate Feynman diagrams and their…
The increasing growth of data volume, and the consequent explosion in demand for computational power, are affecting scientific computing, as shown by the rise of extreme data scientific workflows. As the need for computing power increases,…