Related papers: Complex potential energy surfaces: gradients with …
Probabilistic resource adequacy assessment is a cornerstone of modern capacity accreditation. This paper develops a gradient-based framework, in which capacity accreditation is interpreted as the directional derivative of a probabilistic…
We present a methodology to calculate radiative carrier capture coefficients at deep defects in semiconductors and insulators from first principles. Electronic structure and lattice relaxations are accurately described with hybrid density…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…
The complex scaling method, which consists in continuing spatial coordinates into the complex plane, is a well-established method that allows to compute resonant eigenfunctions of the time-independent Schroedinger operator. Whenever it is…
The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In…
The paper presents a novel type of capsule network (CAP) that uses custom-defined neural network (NN) layers for blind classification of digitally modulated signals using their in-phase/quadrature (I/Q) components. The custom NN layers of…
Exceptional points (EPs) in non-Hermitian systems have recently attracted wide interests and spawned intriguing prospects for enhanced sensing. However, EPs have not yet been realized in thermal atomic ensembles, which is one of the most…
A levelset free but a hybrid image segmentation approach based on a modified version of the piece wise constant shape gradient of an Mumford Shah shape functional and a repulsive function is considered. The segmentation is performed a…
We show that the complex absorbing potential (CAP) method for computing scattering resonances applies to an abstractly defined class of black box perturbations of the Laplacian in $\mathbb{R}^n$ which can be analytically extended from…
Accurate calculation of electrostatic potential and gradient on the molecular surface is highly desirable for the continuum and hybrid modeling of large scale deformation of biomolecules in solvent. In this article a new numerical method is…
Coherent perfect absorbers (CPAs) have recently attracted considerable attention due to their ability to enhance light--matter interaction. By exploiting interference, CPAs enable even weakly absorbing materials to achieve complete…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…
Through temporal shaping of the excitation signal, the complex-frequency scattering zeros of a lossless structure can be accessed, enabling a storage-release mechanism referred to as coherent virtual absorption. Practical demonstrations of…
Quantum simulation of materials is a promising application area of quantum computers. To practically realize this promise, we must reduce quantum resources while maintaining accuracy. In electronic structure calculations on classical…
In electronic structure calculations the optimized effective potential (OEP) is a method that treats exchange interactions exactly using a local potential within density-functional theory (DFT). We present a method using density functional…
The main goal of electronic structure methods is to solve the Schroedinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quantities of interest. In this…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
Electrostatic confinement in semiconductors provides a flexible platform for the emulation of interacting electrons in a two-dimensional lattice, including in the presence of gauge fields. This combination offers the potential to realize a…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…