相关论文: A quantum informational approach for dissecting ch…

We demonstrate the quantum fidelity approach for exploring and mapping out quantum phases. As a simple model exhibiting a number of distinct quantum phases, we consider the alternating-bond Ising chain using the infinite time evolving block…

A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…

The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processes occurring in these two states are a difficult test for…

Catalysis lies at the heart of chemical reactivity, yet its foundational principles remain fragmented across the distinct domains of homogeneous, heterogeneous, and enzymatic systems Here, we propose a unifying theoretical model that…

We introduce a scheme to perform dissipation-assisted quantum information processing in ion traps considering realistic decoherence rates, for example, due to motional heating. By means of continuous sympathetic cooling, we overcome the…

The possibility of facing critical phenomena in nuclear fragmentation is a topic of great interest. Different observables have been proposed to identify such a behavior, in particular, some related to the use of information entropy as a…

We present a Machine Learning approach to solve electronic quantum transport equations of one-dimensional nanostructures. The transmission coefficients of disordered systems were computed to provide training and test datasets to the…

We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…

Non-classical features like interference is already being harnessed to control the output of chemical reactions. However quantum entanglement which is an equally enigmatic many-body quantum correlation can also be used as a powerful…

In quantum information processing it may be possible to have efficient computation and secure communication beyond the limitations of classical systems. In a fundamental point of view, however, evolution of quantum systems by the laws of…

We propose a novel general approximation to transform and simplify the description of a complex fully-quantized system describing the interacting light and matter. The method has some similarities to the time-dependent Born-Oppenheimer…

Machine learning techniques have been successfully applied to classifying an extensive range of phenomena in quantum theory. From detecting quantum phase transitions to identifying Bell non-locality, it has been established that classical…

The unknown quantum electronic conductance across nanojunctions made of silicon-doped carbon wires between carbon leads is investigated. This is done by an appropriate generalization of the phase field matching theory for the…

We frame entanglement detection as a problem of random variable inference to introduce a quantitative method to measure and understand whether entanglement witnesses lead to an efficient procedure for that task. Hence we quantify how many…

Predicting and enhancing inherent properties based on molecular structures is paramount to design tasks in medicine, materials science, and environmental management. Most of the current machine learning and deep learning approaches have…

Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…

We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…

Upon hydrogen bond formation, electronic charge density is transferred between the donor and acceptor, impacting processes ranging from hydration to spectroscopy. Here we use ab initio path integral simulations to elucidate the role of…

Engineering atom-atom interactions is essential both for controlling novel phases of matter and for efficient preparation of many-body entangled states, which are key resources in quantum communication, computation, and metrology. In this…

Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…