Related papers: Condensed-Phase Quantum Chemistry
Studies of strongly nonlinear dynamical systems such as turbulent flows call for superior computational prowess. With the advent of quantum computing, a plethora of quantum algorithms have demonstrated, both theoretically and…
Precision physics aims to use atoms and molecules to test and develop the fundamental theory of matter, possibly beyond the Standard Model. Most of the atomic and molecular phenomena are described by the QED (quantum electrodynamics) sector…
Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
The scope of this work is to provide a self-contained introduction to a selection of basic theoretical aspects in the modeling and control of quantum mechanical systems, as well as a brief survey on the main approaches to control synthesis.…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
We discuss a novel approach to quantum information processing with molecules based on molecular degrees of freedom which are isolated from the environment as well as from the rest of the molecule. Such a degree of freedom can provide…
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the…
Because of the very peculiar conditions of chemistry in many astrophysical gases (low densities, mostly low temperatures, kinetics-dominated chemical evolution), great efforts have been devoted to study molecular signatures and chemical…
The discovery of an algorithm for factoring which runs in polynomial time on a quantum computer has given rise to a concerted effort to understand the principles, advantages, and limitations of quantum computing. At the same time, many…
Quantum computers take advantage of interfering quantum alternatives in order to handle problems that might be too time consuming with algorithms based on classical logic. Developing quantum computers requires new ways of thinking beyond…
Almost a century on from the culmination of the first revolution in quantum physics, we are poised for another. Even as we engage in the creation of impactful quantum technologies, it is imperative for us to face the challenges in…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
Recent theoretical results confirm that quantum theory provides the possibility of new ways of performing efficient calculations. The most striking example is the factoring problem. It has recently been shown that computers that exploit…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
Expanding on our former hypothesis that, in the current information age, teaching physics should become more intuition-based and aiming at pattern recognition skills, we present multiple examples of qualitative methods in condensed matter…
In this book, we provide a comprehensive introduction to the most recent advances in the application of machine learning methods in quantum sciences. We cover the use of deep learning and kernel methods in supervised, unsupervised, and…