Engineering topics

Krause, Jeff

Publications and source records attributed to Krause, Jeff.

3 records

DOE OSTI2017

Basic Energy Sciences Roundtable: Opportunities for Quantum Computing in Chemical and Materials Sciences

Fundamental transformations in the basic logic of computing are few and far between. Since the invention of digital computers in the early 1940s, the logic underlying computation has remained the same, even as computing hardware evolved from vacuum tubes to silicon transistors. With the advent of quantum computation, a fundamental transformation is near. Quantum computation is based on a different type of logic: rather than being in one of the two states of a classical bit, a quantum bit or qubit can be in a superposition of two states simultaneously. Operations and measurements on these qubits obey the constraints of quantum mechanics. It is now understood that quantum computers have great power in principle to go beyond classical computers, but that not every application is well suited to implementation on quantum computers. For reasons explained in more detail in the Introduction, scientific problems in chemical and materials sciences are uniquely suited to take advantage of quantum computing in the relatively near future. Indeed, quantum computing offers the best hope to solve many of the most important and difficult problems in this field. For example, quantum materials, such as superconductors and complex magnetic materials, show novel kinds of ordered phases that are natural from the point of view of quantum mechanics but difficult to access via computation on classical computers. Quantum sensors based on solid materials are already widely used but could be greatly improved with insight from quantum computations, as could materials for information technologies. Quantum chemical dynamics is another example of a problem that is intrinsically well suited to studies on quantum computers. Applications of quantum chemical dynamics include catalysis, artificial photosynthesis, and other industrially important processes. Quantum computers exist in the laboratory and are beginning to exceed 50 qubits, which is roughly the size beyond which their behavior cannot be predicted or emulated on present-day classical supercomputers. While a quantum computer of 50 qubits is almost certainly not powerful enough to tackle the major scientific challenges in chemical and materials sciences, some of these major challenges start to become accessible with a few hundred qubits if error rates can be kept small. This roundtable was convened to ask how emerging quantum computers can be applied to major scientific problems in chemical and materials sciences, in light of Basic Energy Sciences’s leading role in these fields and the Department of Energy’s leading role in high-performance scientific computation more generally. The main outcome of the roundtable was a consensus that there are scientific problems of great importance on which emerging quantum computers have the potential for disruptive impact, and where comparable progress is unlikely to occur by other means.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Basic Energy Sciences Roundtable: Opportunities for Basic Research for Next-Generation Quantum Systems

For decades, scientists have predicted that devices based on “quantum phenomena” will be able to store and manipulate information to provide radical new approaches for computing, communication, and sensing. However, only recently have quantum phenomena been incorporated into technologies for next-generation computers, sensors, and detectors that demonstrate performance characteristics rivaling those of their conventional counterparts. These devices clearly demonstrate the enormous potential for future quantum-based technologies. The novel quantum device capabilities currently envisioned include enhanced resolution in imaging, sensors, and detectors; advanced cryptography for more secure communication; and significantly larger computational capabilities at speeds far greater than those possible in classical computing. However, realizing these advances requires a detailed understanding of how quantum systems (including quantum materials or assemblies of trapped ions and electrons) behave, accurate knowledge of how to integrate the components into complex systems, and precise control of the structures. In this context, creating and controlling quantum states within molecules and materials offer exciting scientific opportunities for fundamental research, as well as for enabling next-generation quantum-based technologies. Numerous questions remain, ranging from how quantum interactions may enable innovation through the creation of novel quantum systems, to how these new quantum technologies can advance our understanding of matter and chemistry at the most fundamental levels. To address these questions and identify priority research opportunities (PROs), the US Department of Energy (DOE) Office of Basic Energy Sciences (BES) convened a roundtable of experts in quantum materials and quantum systems encompassing the fields of physics, chemistry, materials synthesis science, device engineering, detector technology, and atomic-scale characterization techniques. This group of experimentalists and theorists met on October 30–31, 2017, to explore scientific research opportunities in this rapidly moving field, in which BES support can play a key role in advancing and utilizing quantum information science (QIS). The goals of this roundtable were to define the unique roles for BES in this active research field and to provide input on future research directions, forming the basis for a coordinated, long-term research effort that will enable major advances in quantum-based science and technology. BES is uniquely positioned to advance this field because of its long history of fundamental research support for both materials and chemical sciences, along with its construction and operation of world-class scientific user facilities. Fundamental research in this area is strongly coupled to DOE efforts in scientific computing, high-energy physics, and accelerator/detector research and related to activities in “Beyond Moore’s Law” computing, next-generation semiconductor materials, and exascale computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Basic Energy Sciences Roundtable: Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science

Advances in science and technology over the past century have been driven by an improved understanding of matter on ultrashort length scales, reaching down to atomic dimensions. In contrast, methods aimed at understanding dynamics on the ultrafast time scales of atomic motion are comparatively new. Ultrafast characterization has already yielded crucial insights not attainable from slower measurements. The interplay between atomic-scale structure and the associated ultrafast dynamics governs the macroscopic functionality observed in matter. Understanding and controlling materials and chemical processes at these length and time scales are key to discovery and innovation to advance energy and related national priorities. The recent availability of x-ray free-electron lasers (XFELs) provides a probe that simultaneously reaches the required resolution in both space and time. X-ray wavelengths extend down to the atomic scale, while x-ray pulse durations now lie in the femtosecond (10 -15 seconds) range. This capability allows the evolution of materials and chemical processes to be followed on their natural time and length scales, providing fundamental scientific understanding of the complexity of the world around us. Because of the transformative potential of new ultrafast x-ray characterization tools provided by XFELs, it is imperative to lay out a roadmap for the exciting scientific opportunities that can be explored using these research tools. To identify the highest priority research opportunities, the U.S. Department of Energy Office of Basic Energy Sciences (BES) convened a roundtable of experts in chemistry, materials physics, and ultrafast and x-ray science. This group of experimentalists and theorists met on October 25–26, 2017 to explore research opportunities that will leverage current and imminent ultrafast XFEL capabilities and advance the broader BES science mission. This report summarizes major new scientific frontiers that can be addressed by emerging XFEL capabilities. The conclusions of the roundtable discussion are summarized in the following three Priority Research Opportunities (PROs).

36 MATERIALS SCIENCE↗