相关论文: An efficient implementation of the localized opera…

For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such kind of problems, we develop a general solution…

Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals provides detailed insights into intermolecular bonding by decomposing the total molecular binding energy into physically meaningful components. Here, we…

In the field of quantum chemistry, the variational quantum eigensolver (VQE) has emerged as a highly promising approach to determine molecular energies and properties within the noisy intermediate-scale quantum (NISQ) era. The central…

Electron transfer (ET) between primary electron donors and acceptors is modeled in the photosystem II reaction center (RC). Our model includes (i) two discrete energy levels associated with donor and acceptor, interacting through a…

Mobile Edge Computing (MEC) enables rich services in close proximity to the end users to provide high quality of experience (QoE) and contributes to energy conservation compared with local computing, but results in increased communication…

Highly accurate quantum electron dynamics calculations demonstrate that energy can be efficiently transferred between quantum dots. Specifically, in a double quantum dot an incoming electron is captured by one dot and the excess energy is…

Efficient manipulation of energy at the nanoscale is crucial for advancements in modern computing, energy harvesting, and thermal management. Specifically, controlling quasiparticle currents is critical to these ongoing technological…

In [arXiv:2207.03377] the first closed formula of a faithful entanglement measure applicable to realistic electron systems has been derived. In the present work, we build on this key achievement with the ultimate goal of guiding the…

In this paper we present a modified localization landscape theory to calculate localized/confined electron and hole states and the corresponding energy eigenvalues without solving a (large) eigenvalue problem. We motivate and demonstrate…

In this paper we study the homogenization of a class of energies concentrated on lines. In dimension $2$ (i.e., in codimension $1$) the problem reduces to the homogenization of partition energies studied by \cite{AB}. There, the key tool is…

Number partitioning is an NP-complete problem of combinatorial optimization. A statistical mechanics analysis reveals the existence of a phase transition that separates the easy from the hard to solve instances and that reflects the…

The localized (particle-like) correlated electrons deserve particular attention as they govern various exotic quantum phenomena, such as quantum spin liquids, Wigner crystals, and Mott insulators in correlated systems. However, direct…

We consider the distribution of high-dimensional entangled states to multiple parties via noisy channels and the subsequent probabilistic conversion of these states to desired target states using stochastic local operations and classical…

Inspired by the epidemic contact tracing technique, we propose a method to efficiently solve electromagnetics by tracing the energy distribution. The computational domain is adaptively decomposed, and the available computational resources…

In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…

A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…

Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…

Wavefunctions restricted to electron pair states are promising models for strongly-correlated systems. Specifically, the pair Coupled Cluster Doubles (pCCD) ansatz allows us to accurately describe bond dissociation processes and…

The existence of Anderson localization, characterized by vanishing diffusion due to strong disorder, has been demonstrated in numerous ways. A systematic approach based on the Anderson quantum model of the Fermi gas in random lattices that…