相关论文: Numerical aspect of large-scale electronic state c…

We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…

This paper presents a novel method to estimate the power consumption of distinct active components on an electronic carrier board by using thermal imaging. The components and the board can be made of heterogeneous material such as plastic,…

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…

Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical switching. However, defects induced semiconducting oxide…

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…

Energetic disorder has been known for decades to limit the performance of structurally disordered semiconductors such as amorphous silicon and organic semiconductors. However, in the past years, high performance organic solar cells have…

In hot dense plasmas of intermediate or high-Z elements in the state of local thermodynamic equilibrium, the number of electronic configurations contributing to key macroscopic quantities such as the spectral opacity and equation of state,…

We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…

The rational assembly of monomers, in principle, enables the design of a specific periodicity of polymeric frameworks, leading to a tailored set of electronic structure properties in these solid-state materials. The further development of…

Distributed-order time-fractional wave equations appear in the modeling of wave propagation in viscoelastic media. The material characteristics of the medium are modeled through constitutive functions or distributions in the…

We develop an original approach for the quantitative characterisation of the entanglement properties of, possibly mixed, bi- and multipartite quantum states of arbitrary finite dimension. Particular emphasis is given to the derivation of…

The recent discovery of electro-active polymers has shown great promises in the field of soft robotics, and was logically followed by experimental, numerical and theoretical developments. Most of these studies were concerned with systems…

The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…

A number of current theories of plasticity in amorphous solids assume at their basis that plastic deformations are spatially localized. We present in this paper a series of numerical experiments to test the degree of locality of plastic…

Emissive organic radicals are currently of great interest for their potential use in the next generation of highly efficient organic light emitting diode (OLED) devices and as molecular qubits. However, simulating their optoelectronic…

We introduce and demonstrate a new approach to measuring coherent electron wave packets using high-harmonic spectroscopy. By preparing a molecule in a coherent superposition of electronic states, we show that electronic coherence opens…

We discuss the plastic behavior of an amorphous matrix reinforced by hard particles. A mesoscopic depinning-like model accounting for Eshelby elastic interactions is implemented. Only the effect of a plastic disorder is considered.…

Electromigration, a significant lifetime reliability concern in highperformance integrated circuits, is projected to grow even more important in future heterogeneously integrated systems that will service higher current loads. Today, EM…

A summary of number structure scaling is followed by a description of the effects of number scaling in nonrelativistic quantum mechanics. The description extends earlier work to include the effects on the states of two or more interacting…