相关论文: Numerical aspect of large-scale electronic state c…
Defect-assisted recombination is an important limitation on efficiency of optoelectronic devices. However, since nonradiative capture rates decrease exponentially with energy of the transition, the mechanisms by which such recombination can…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
Entanglement is a physical resource of a quantum system just like mass, charge or energy. Moreover it is an essential tool for many purposes of nowadays quantum information processing, e.g. quantum teleportation, quantum cryptography or…
Random media introduce large degrees of freedom in device design and can thus address challenges in manipulating optical waves. Wave shaping with metasurfaces has mainly utilized periodic or quasi-periodic grids, and, the potential of…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
Exotic electronic states are realized in novel quantum materials. This field is revolutionized by the topological classification of materials. Such compounds necessarily host unique states on their boundaries. Scanning tunneling microscopy…
In this paper, we present an extended dissipaton equation of motion for studying the dynamics of electronic impurity systems. Compared with the original theoretical formalism, the quadratic couplings are introduced into the Hamiltonian…
Recent advancements in mobile devices encourage researchers to utilize them in collaborative environments as a medium to interact with large shared wall-displays. In this paper, we focus on a semi-controlled user study that we conducted to…
A system of partial differential equations (PDEs) is derived to compute the full-field stress from an observed kinematic field when the flow rule governing the plastic deformation is unknown. These equations generalize previously proposed…
We study the electronic structure of the binary alloy and (quantum) percolation model. Our study is based on a self-consistent scheme for the distribution of local Green functions. We obtain detailed results for the density of states, from…
Several experiments have demonstrated the existence of an electro-mechanical effect in many biological tissues and hydrogels, and its actual influence on growth, migration, and pattern formation. Here, to model these interactions and…
The rapid progress in nanofabrication technologies has led to the emergence of new classes of nanodevices and structures. At the atomic scale of novel nanostructured semiconductors the distinction between new device and new material is…
From density functional calculations, we show that localized states stemming from defects or topological disorder exhibit an anomalously large electron-phonon coupling. We provide a simple analysis to explain the observation and perform a…
Many components that are employed in quantum information and communication systems are well known photonic devices encountered in standard optical fiber communication systems, such as optical beamsplitters, waveguide couplers and junctions,…
Electronic properties of materials are crucial to their ability to function in a wide range of applications, from electronics and energy production to structural materials and biomedicine. Computational methods are crucial in understanding…
This paper presents comprehensive studies on frequency response optimized integrators considering second order derivative regarding their numerical error, numerical stability and transient performance. Frequency domain error analysis is…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
The modeling of damage processes in materials constitutes an ill-posed mathematical problem which manifests in mesh-dependent finite element results. The loss of ellipticity of the discrete system of equations is counteracted by…
In this article, we describe a recursive method to construct a subset of relevant Slater-determinants for the use in many-body diagonalization schemes that will be employed in our forthcoming papers on the simulation of excited many-body…
This paper is a computational bifurcation analysis of a non-linear partial differential equation (PDE) characterizing equilibrium configurations in Micro electromechanical Systems (MEMS). MEMS are engineering systems that utilize…