Related papers: Efficient Band Structure Calculation for Transitio…
We present a new numerical method for accurate computations of solutions to (linear) one dimensional Schr\"odinger equations with periodic potentials. This is a prominent model in solid state physics where we also allow for perturbations by…
We develop an automated procedure to select the local potential of a separable pseudopotential that minimizes transferability errors for the isolated atom, and we show that this optimization leads to significant improvements in the accuracy…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
With continuous progression of Moore's Law, integrated circuit (IC) device complexity is also increasing. Scanning Electron Microscope (SEM) image based extensive defect inspection and accurate metrology extraction are two main challenges…
Van der Waals semiconducting magnets exhibit a cornucopia of physical phenomena originating from the interplay of their semiconducting and magnetic properties. However, a comprehensive understanding of how semiconducting processes and…
We introduce an inferential framework for a wide class of semi-linear stochastic differential equations (SDEs). Recent work has shown that numerical splitting schemes can preserve critical properties of such types of SDEs, give rise to…
We propose a new method for spatial power spectrum estimation in array processing that leverages the Riemannian geometry of Hermitian positive definite (HPD) matrices. We show that conventional approaches minimize variants of the Euclidean…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
The boundary element method (BEM) enables solving three-dimensional electromagnetic problems using a two-dimensional surface mesh, making it appealing for applications ranging from electrical interconnect analysis to the design of…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
Background: Windowed Fourier decompositions (WFD) are widely used in measuring stationary and non-stationary spectral phenomena and in describing pairwise relationships among multiple signals. Although a variety of WFDs see frequent…
Dirac and Weyl semimetals, materials where electrons behave as relativistic fermions, react to position- and time-dependent perturbations, such as strain, as if emergent electromagnetic fields were applied. Since they differ from external…
We present a new pseudospectral algorithm for the calculation of the structure of atoms in strong magnetic fields. We have verified this technique for one, two and three-electron atoms in zero magnetic fields against laboratory results and…
Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…
Local pseudopotential (LPP) is an important component of the orbital free density functional theory (OF-DFT), which is a promising large scale simulation method that can still maintain information of electron state in materials. Up to date,…
Pseudogap physics in strongly correlated systems is essentially scale dependent. We generalize the dynamical mean field theory (DMFT) by including into the DMFT equations dependence on correlation length of pseudogap fluctuations via…
As the search space for light dark matter (DM) has shifted to sub-GeV DM candidate particles, increasing attention has turned to solid state detectors built from quantum materials. While traditional solid state detector targets (e.g. Si or…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
Among different topological and related phases of condensed matter, nodal semimetals occupy a special place - the electronic band topology in these materials is related to three-dimensional bulk, rather than to surface, states. A great…