Related papers: Final Report on ECCS/NSF Workshop on Quantum, Mole…
In the rapidly evolving field of quantum computing, optimizing quantum circuits for specific tasks is crucial for enhancing performance and efficiency. More recently, quantum sensing has become a distinct and rapidly growing branch of…
Quantum error correction (QEC) is essential for building scalable quantum computers, but a lack of systematic, end-to-end evaluation methods makes it difficult to assess how different QEC codes perform under realistic conditions. The vast…
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…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Quantum Computing (QC) refers to an emerging paradigm that inherits and builds with the concepts and phenomena of Quantum Mechanic (QM) with the significant potential to unlock a remarkable opportunity to solve complex and computationally…
Quantum computing promises to revolutionize several scientific and technological domains through fundamentally new ways of processing information. Among its most compelling applications is digital quantum simulation, where quantum computers…
Magnetic nano-skyrmions develop quantized helicity excitations, and the quantum tunneling between nano-skyrmions possessing distinct helicities is indicative of the quantum nature of these particles. Experimental methods capable of…
The Quantum Mechanics Conceptual Survey (QMCS) is a 12-question survey of students' conceptual understanding of quantum mechanics. It is intended to be used to measure the relative effectiveness of different instructional methods in modern…
This document explores the potential of quantum computing in Thermal Science. Conceived as a living document, it will be continuously updated with experimental findings and insights for the research community in Thermal Science. By…
In the study of non-adiabatic chemical processes such as photocatalysis and photosynthesis, non-adiabatic molecular dynamics (NAMD) is an indispensable theoretical tool, which requires precise potential energy surfaces (PESs) of ground and…
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
The concept of quantum computing has inspired a whole new generation of scientists, including physicists, engineers, and computer scientists, to fundamentally change the landscape of information technology. With experimental demonstrations…
We argue that quantum computing underwent an inflection point circa 2017. Long promised funding materialised which prompted public and private investments around the world. Techniques from machine learning suddenly influenced central…
Experimental materials science is experiencing significant growth due to automated experimentation and AI techniques. Integrated autonomous platforms are emerging, combining generative models, robotics, simulations, and automated systems…
Quantum computing is the process of performing calculations using quantum mechanics. This field studies the quantum behavior of certain subatomic particles for subsequent use in performing calculations, as well as for large-scale…
We define some of the programming and system-level challenges facing the application of quantum processing to high-performance computing. Alongside barriers to physical integration, prominent differences in the execution of quantum and…
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties…
Over the past decade, research in quantum computing has tended to fall into one of two camps: near-term intermediate scale quantum (NISQ) and fault-tolerant quantum computing (FTQC). Yet, a growing body of work has been investigating how to…
This report documents the process that led to the NSF Workshop on "Sustainable Computing for Sustainability" held in April 2024 at NSF in Alexandria, VA, and reports on its findings. The workshop's primary goals were to (i) advance the…
In recent years, there has been tremendous progress in the development of quantum computing hardware, algorithms and services leading to the expectation that in the near future quantum computers will be capable of performing simulations for…