Related papers: Condensed-Phase Quantum Chemistry
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…
In recent years, conventional chemistry techniques have faced significant challenges due to their inherent limitations, struggling to cope with the increasing complexity and volume of data generated in contemporary research endeavors.…
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,…
Advantages of quantum effects in several technologies, such as computation and communication, have already been well appreciated, and some devices, such as quantum computers and communication links, exhibiting superiority to their classical…
The applications and impact of high fidelity simulation of fluid flows are far-reaching. They include settling some long-standing and fundamental questions in turbulence. However, the computational resources required for such efforts are…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…
Relativistic quantum chemistry has evolved into a fertile and large field and is now becoming an integrated part of mainstream chemistry. Yet, given the much-involved physics and mathematics (as compared with nonrelativistic quantum…
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…
Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and…
In this article, we present an emerging field of quantum chemistry at finite temperature. We discuss its recent developments on both theoretical and experimental fronts.We describe and analyze several experimental investigations related to…
Quantum Computing is an exciting field that draws from information theory, computer science, mathematics, and quantum physics to process information in fundamentally new ways. There is an ongoing race to develop practical quantum computers…
Quantum computing is entering a period in which progress will be shaped as much by advances in computer science as by improvements in hardware. The central thesis of this report is that early fault-tolerant quantum computing shifts many of…
Accurate models for open quantum systems -- quantum states that have non-trivial interactions with their environment -- may aid in the advancement of a diverse array of fields, including quantum computation, informatics, and the prediction…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Research in software engineering is essential for improving development practices, leading to reliable and secure software. Leveraging the principles of quantum physics, quantum computing has emerged as a new computational paradigm that…
Physics is living an era of unprecedented cross-fertilization among the different areas of science. In this perspective review, we discuss the manifold impact that ultracold-atom quantum technologies can have in fundamental and applied…
In this paper, we review some features of quantum annealing and related topics from viewpoints of statistical physics, condensed matter physics, and computational physics. We can obtain a better solution of optimization problems in many…
The design of new devices and experiments in science and engineering has historically relied on the intuitions of human experts. This credo, however, has changed. In many disciplines, computer-inspired design processes, also known as…
In topological quantum computing, information is encoded in "knotted" quantum states of topological phases of matter, thus being locked into topology to prevent decay. Topological precision has been confirmed in quantum Hall liquids by…