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Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
We describe Qiskit, a software development kit for quantum information science. We discuss the key design decisions that have shaped its development, and examine the software architecture and its core components. We demonstrate an…
Quantum computing is an emerging computational paradigm that leverages the laws of quantum mechanics to perform elementary logic operations. Existing programming models for quantum computing were designed with fault-tolerant hardware in…
Quantum simulation is a potentially powerful application of quantum computing, holding the promise to be able to emulate interesting quantum systems beyond the reach of classical computing methods. Despite such promising applications, and…
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…
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…
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…
Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC with a trial state prepared in quantum circuit, which is…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
TENSO is a versatile and powerful open-source software package for numerically exact simulations of the dynamics of quantum systems immersed in structured thermal environments. It is based on a tree tensor network decomposition of the…
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
Neuromorphic computing approaches become increasingly important as we address future needs for efficiently processing massive amounts of data. The unique attributes of quantum materials can help address these needs by enabling new…
Quantum computing is one of the most enticing computational paradigms with the potential to revolutionize diverse areas of future-generation computational systems. While quantum computing hardware has advanced rapidly, from tiny laboratory…
This study established a quantum-classical hybrid framework that integrates quantum computing paradigm with meshfree finite particle method. By harnessing quantum superposition and entanglement, it hybridized the critical computational…
Simulations of frames from existing and upcoming high-resolution spectrographs, targeted for high accuracy radial velocity measurements, are computationally demanding (both in time and space). We present in this paper an innovative approach…
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…
Simulating quantum mechanics is known to be a difficult computational problem, especially when dealing with large systems. However, this difficulty may be overcome by using some controllable quantum system to study another less controllable…
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,…
Neural quantum states (NQS) have gained prominence in variational quantum Monte Carlo methods in approximating ground-state wavefunctions. Despite their success, they face limitations in optimization, scalability, and expressivity in…