Related papers: Electronic structure methods: Augmented Waves, Pse…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
In this work we (i) extend previous 1D studies of electromagnetic (EM) wave propagation in an over-dense plasma-metamaterial composite into two spatial dimensions and (ii) study blocking of EM waves by the composite 2D structures…
A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasi-linear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
Electron ptychography describes a family of algorithms which are used to enable the reconstruction of complex specimen transmission functions of a sample in order to obtain both phase and amplitude information, as applied within the realms…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
An essential ingredient of a spectral method is the choice of suitable bases for test and trial spaces. On complex domains, these bases are harder to devise, necessitating the use of domain partitioning techniques such as the spectral…
Surface acoustic wave (SAW) devices form an important class of acoustofluidic devices, in which the acoustic waves are generated and propagate along the surface of a piezoelectric substrate. Despite their wide-spread use, only a few fully…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…
Two-dimensional (2D) materials that exhibit charge density waves (CDWs) have generated many research endeavors in the hopes of employing their exotic properties for various quantum-based technologies. Early investigations surrounding CDWs…
As superconducting processors scale, understanding how physical layout shapes qubit interactions is essential for architectural reliability. Existing methods offer limited insight into how electromagnetic design choices translate into…
The GW method, which can describe accurately electronic excitations, is one of the most widely used ab initio electronic structure technique and allows the physics of both molecular and condensed phase materials to be studied. However, the…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a variety of methods that can capture all aspects, from…
We develop a novel approach to the coupled motion of electrons and ions that focuses on the dynamics of the electronic subsystem. Usually the description of electron dynamics involves an electronic Schr\"odinger equation where the nuclear…
Electromagnetic (EM) composites have stimulated tremendous fundamental and practical interests owing to their flexible electromagnetic properties and extensive potential engineering applications. Hence, it is necessary to systematically…
We describe and evaluate a numerical solution strategy for simulating surface acoustic waves through semiconductor devices with complex geometries. This multi-physics problem is of particular relevance to the design of quantum electronic…
Advantages of introducing the electron structure function in electron induced processes are demonstrated. At present energies the same experiment gives more precise description of the electron than photon structure. The momentum scales…