Related papers: Tackling the challenge of a huge materials science…
Characterizing thermally activated transitions in high-dimensional rugged energy surfaces is a very challenging task for classical computers. Here, we develop a quantum annealing scheme to solve this problem. First, the task of finding the…
Computer-aided design of molecules has the potential to disrupt the field of drug and material discovery. Machine learning, and deep learning, in particular, have been topics where the field has been developing at a rapid pace.…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
Quantum annealing is a promising technique which leverages quantum mechanics to solve hard optimization problems. Considerable progress has been made in the development of a physical quantum annealer, motivating the study of methods to…
Quantum annealing is a computing paradigm that has the ambitious goal of efficiently solving large-scale combinatorial optimization problems of practical importance. However, many challenges have yet to be overcome before this goal can be…
Quantum computers hold the promise of solving certain problems that lie beyond the reach of conventional computers. However, establishing this capability, especially for impactful and meaningful problems, remains a central challenge. Here,…
Chemical compound space (CCS), the set of all theoretically conceivable combinations of chemical elements and (meta-)stable geometries that make up matter, is colossal. The first principles based virtual sampling of this space, for example…
Entanglement of quantum variables is usually thought to be a prerequisite for obtaining quantum speed-ups of information processing tasks such as searching databases. This paper presents methods for quantum search that give a speed-up over…
Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible. Various…
Quantum annealing devices have been subject to various analyses in order to classify their usefulness for practical applications. While it has been successfully proven that such systems can in general be used for solving combinatorial…
The quest for real-time dynamic optimization solutions in the process industry represents a formidable computational challenge, particularly within the realm of applications like model-predictive control, where rapid and reliable…
Artificial intelligence is transforming molecular and materials science, but its growing computational and data demands raise critical sustainability challenges. In this Perspective, we examine resource considerations across the AI-driven…
The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
Quantum annealing is a computational paradigm in which optimisation problems are mapped onto the energy landscape of an interacting quantum system and explored through its dynamical evolution. By continuously transforming a simple initial…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
A central goal in quantum computing is the development of quantum hardware and quantum algorithms in order to analyse challenging scientific and engineering problems. Research in quantum computation involves contributions from both physics…
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…
As quantum technologies advance, the ability to generate increasingly large quantum states has experienced rapid development. In this context, the verification and estimation of large entangled systems represents one of the main challenges…
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…