Related papers: QCMATH: Mathematica modules for electronic structu…

One of the most promising applications of mathematical knowledge management is search: Even if we restrict attention to the tiny fragment of mathematics that has been formalized, the amount exceeds the comprehension of an individual human.…

Searches for new physics in high-energy physics (HEP) experiments commonly rely on interactions with materials. A burgeoning direction is the accurate calculation and design of materials for HEP applications. In this Snowmass contribution,…

We introduce AppQSim, a benchmarking suite for quantum computers focused on applications of Hamiltonian simulation. We consider five different settings for which we define a precise task and score: condensed matter and material simulation…

To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…

With the increased developments in quantum computing, the availability of systematic and automatic testing approaches for quantum programs is becoming increasingly essential. To this end, we present the quantum software testing tool QuCAT…

While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…

Within the last decade much progress has been made in the experimental realisation of quantum computing hardware based on a variety of physical systems. Rapid progress has been fuelled by the conviction that sufficiently powerful quantum…

We present an open-source database of superconducting quantum device designs that may be used as the starting point for customized devices. Each design can be generated programmatically using the open-source Qiskit Metal package, and…

Quantum materials exhibit a wide array of exotic phenomena and practically useful properties. A better understanding of these materials can provide deeper insights into fundamental physics in the quantum realm as well as advance technology…

These notes are intended as an introduction to a study of applications of noncommutative calculus to quantum statistical Physics. Centered on noncommutative calculus we describe the physical concepts and mathematical structures appearing in…

The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the harmonics written in terms of normalized Cartesian…

TenCirChem is an open-source Python library for simulating variational quantum algorithms for quantum computational chemistry. TenCirChem shows high performance on the simulation of unitary coupled-cluster circuits, using compact…

Although it will be a while before a practical quantum computer is available, there is no need to hold off. Methods and algorithms are being developed to demonstrate the feasibility of running machine learning (ML) pipelines in QC (Quantum…

Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry breaking…

Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative…

Electromagnetic simulations form an indispensable part of the design and optimization process for superconducting quantum devices. Although several commercial platforms exist, open-source alternatives optimized for high-performance…

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,…

Qudit-based quantum computation offers unique advantages over qubit-based systems in terms of noise mitigation capabilities as well as algorithmic complexity improvements. However, the software ecosystem for multi-state quantum systems is…

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…

We describe TensoriaCalc, a tensor calculus package written to be smoothly consistent with the Wolfram Language, so as to ensure ease of usage. It allows multiple metrics to be defined in a given session; and, once a metric is computed,…