Related papers: Condensed-Phase Quantum Chemistry
Quantum computing, leveraging quantum phenomena like superposition and entanglement, is emerging as a transformative force in computing technology, promising unparalleled computational speed and efficiency crucial for engineering…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
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 quantum many-body problem in condensed phases is often simplified using a quasiparticle description, such as effective mass theory for electron motion in a periodic solid. These approaches are often the basis for understanding many…
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from computational chemistry methods. However, achieving this…
Quantum matter, the research field studying phases of matter whose properties are intrinsically quantum mechanical, draws from areas as diverse as hard condensed matter physics, materials science, statistical mechanics, quantum information,…
In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…
Quantum computing is a fascinating interdisciplinary research field that promises to revolutionize computing by efficiently solving previously intractable problems. Recent years have seen tremendous progress on both the experimental…
Advances in quantum technologies are giving rise to a revolution in the way fundamental physics questions are explored at the empirical level. At the same time, they are the seeds for future disruptive technological applications of quantum…
We survey results in lattice quantum chromodynamics from groups in the USQCD Collaboration. The main focus is on physics, but many aspects of the discussion are aimed at an audience of computational physicists.
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
Quantum Computing promises accelerated simulation of certain classes of problems, in particular in plasma physics. Given the nascent interest in applying quantum computing techniques to study plasma systems, a compendium of the relevant…
We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…
In recent years, interest in quantum computing has increased due to technological advances in quantum hardware and algorithms. Despite the promises of quantum advantage, the applicability of quantum devices has been limited to few qubits on…
Generations of technologies with fundamentally new information processing capabilities will emerge if microscopic physical systems can be controlled to encode, transmit, and process quantum information, at scale and with high fidelity. In…
Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of useful quantum computation, but when we do, it will affect nearly all scientific…
The optimal design of compounds through manipulating properties at the molecular level is often the key to considerable scientific advances and improved process systems performance. This paper highlights key trends, challenges, and…