相关论文: Simulation of many-electron systems that exchange …
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
Simulating the dynamics of non-equilibrium matter under extreme conditions lies beyond the capabilities of classical computation alone. Remarkable advances in quantum information science and technology are profoundly changing how we…
With increased access to data and the advent of computers, the use of statistical tools and numerical simulations is becoming commonplace for ecologists. These approaches help improve our understanding of ecological phenomena and their…
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic…
Recent advances in quantum technologies have enabled quantum simulation of gauge theories -- some of the most fundamental frameworks of nature -- in regimes far from equilibrium, where classical computation is severely limited. These…
Simulating quantum mechanics is known to be a difficult computational problem, especially when dealing with large systems. However, this difficulty may be overcome by using some controllable quantum system to study another less controllable…
Interactions between quantum particles, such as electrons, are the source of important effects, ranging from superconductivity, to the formation of molecular bonds, or the stability of elementary compounds at high-energies. In this article,…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
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,…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Simulating large electronic networks with vibrational environments remains a fundamental challenge due to the long lifetimes of electronic-vibrational (vibronic) excitations on the picosecond scale. Quantum computers are a promising…
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…
We review our recent work addressing various theoretical issues in spin-based quantum dot quantum computation and quantum information processing. In particular, we summarize our calculation of electron exchange interaction in two-electron…
The enormous experimental progress in atomic, molecular and optical (AMO) physics during the last decades allows us nowadays to isolate single, a few or even many-body ensembles of microscopic particles, and to manipulate their quantum…
Due to the coupling of a quantum system to its environment energy can be transfered between the two subsystems in both directions. In the present study we consider this process in a general framework for interactions with different…
An outstanding challenge in chemical computation is the many-electron problem where computational methodologies scale prohibitively with system size. The energy of any molecule can be expressed as a weighted sum of the energies of…
Future quantum computers are anticipated to be able to perform simulations of quantum many-body systems and quantum field theories that lie beyond the capabilities of classical computation. This will lead to new insights and predictions for…
We extend the Exchange Fluctuation Theorem for energy exchange between thermal quantum systems beyond the assumption of molecular chaos, and describe the non-equilibrium exchange dynamics of correlated quantum states. The relation…