Related papers: Condensed-Phase Quantum Chemistry
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
There are several important solid-state systems, such as defects in solids, superconducting circuits and molecular qubits, for attractive candidates of quantum computations. Molecular qubits, which benefit from the power of chemistry for…
There is compelling theoretical evidence that quantum physics will change the face of information science. Exciting progress has been made during the last two decades towards the building of a large scale quantum computer. A quantum group…
We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using…
The quantum many-electron problem is not just at the heart of condensed matter phenomena, but also essential for first-principles simulation of chemical phenomena. Strong correlation in chemical systems are prevalent and present a…
Classical molecular dynamics (MD) is a well established and powerful tool in various fields of science, e.g. chemistry, plasma physics, cluster physics and condensed matter physics. Objects of investigation are few-body systems and…
Science is rich in abstract concepts that capture complex processes in astonishingly simple ways. A prominent example is the reduction of molecules to simple graphs. This work introduces a design principle for parametrized quantum circuits…
Even though the phenomenon of evaporation is omnipresent and has immense scientific and technological importance, the research effort to unveil its fundamentals remains inadequately low. As one particular consequence, the textbooks and…
Coherent control, a central concept in physics and chemistry, has sparked significant interest due to its ability to fine-tune interference effects in atoms and individual molecules for applications ranging from light-harvesting complexes…
Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Quantum computer programming is emerging as a new subject domain from multidisciplinary research in quantum computing, computer science, mathematics (especially quantum logic, lambda calculi, and linear logic), and engineering attempts to…
In this paper, the application of quantum simulations and quantum machine learning to solve low-energy nuclear physics problems is explored. The use of quantum computing to deal with nuclear physics problems is, in general, in its infancy…
Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…
Due to the advances in the manufacturing of quantum hardware in the recent years, significant research efforts have been directed towards employing quantum methods to solving problems in various areas of interest. Thus a plethora of novel…
Quantum computing is concerned with computer technology based on the principles of quantum mechanics, with operations performed at the quantum level. Quantum computational models make it possible to analyze the resources required for…
Quantum computing exposes the brilliance of quantum mechanics through computer science and, as such, gives oneself a marvelous and exhilarating journey to go through. This article leads along that journey with a historical and current…
In recent years, quantum phase transitions have attracted the interest of both theorists and experimentalists in condensed matter physics. These transitions, which are accessed at zero temperature by variation of a non-thermal control…
It is expected that quantum computers would enable solving various problems that are beyond the capabilities of the most powerful current supercomputers, which are based on classical technologies. In the last three decades, advances in…
In recent years, there has been tremendous progress in the development of quantum computing hardware, algorithms and services leading to the expectation that in the near future quantum computers will be capable of performing simulations for…