Related papers: A Numerical Method for the Efficient Calculation o…
Recent work, using an effective field theory framework, has shown the number of possible couplings between nucleons and the dark-matter-candidate Weakly Interacting Massive Particles (WIMPs) is larger than previously thought. Inspired by an…
In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…
Composite dark matter candidates, which can arise from new strongly-coupled sectors, are well-motivated and phenomenologically interesting, particularly in the context of asymmetric generation of the relic density. In this work, we employ…
An observation of the anisotropy of dark matter interactions in a direction-sensitive detector would provide decisive evidence for the discovery of galactic dark matter. Directional information would also provide a crucial input to…
A solid-state quantum emitter is one of the indispensable components for optical quantum technologies. Ideally, an emitter should have a compatible wavelength for efficient coupling to other components in a quantum network. It is therefore…
The deuteron form factors are calculated using two model wave functions obtained from the 2007 CST high precision fits to $np$ scattering data. Included in the calculation are a new class of isoscalar $np$ interaction currents which are…
We introduce a tempering approach with stochastic density functional theory (sDFT), labeled t-sDFT, which reduces the statistical errors in the estimates of observable expectation values. This is achieved by rewriting the electronic density…
Scattering methods are widely used in many research areas to analyze and resolve material structures. Given the importance, a large number of full textbooks are devoted to this topic. However, technical details in experiments and…
The standard particle-in-cell algorithm suffers from grid heating. There exists a gridless alternative which bypasses the deposition step and calculates each Fourier mode of the charge density directly from the particle positions. We show…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
In recent years, AI-assisted drug design methods have been proposed to generate molecules given the pockets' structures of target proteins. Most of them are atom-level-based methods, which consider atoms as basic components and generate…
Neural network force field (NNFF) is a method for performing regression on atomic structure-force relationships, bypassing expensive quantum mechanics calculation which prevents the execution of long ab-initio quality molecular dynamics…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
We propose a generic Scattering Power Factorization Framework (SPFF) for Polarimetric Synthetic Aperture Radar (PolSAR) data to directly obtain $N$ scattering power components along with a residue power component for each pixel. Each…
Fast, high-order accurate algorithms for electromagnetic scattering from axisymmetric objects are of great importance when modeling physical phenomena in optics, materials science (e.g. meta-materials), and many other fields of applied…
Complex Semi-Definite Programming (SDP) is introduced as a novel approach to phase retrieval enabled control of monochromatic light transmission through highly scattering media. In a simple optical setup, a spatial light modulator is used…
The work function is a fundamental electronic property of a solid that varies with the facets of a crystalline surface. It is a crucial parameter in spectroscopy as well as materials design, especially for technologies such as thermionic…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
We investigate crystalline-like behavior of the spectral form factor (SFF) in unitary quantum systems with extremely strong eigenvalue repulsion. Using a low-temperature Coulomb gas as a model of repulsive eigenvalues, we derive the…
In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S$_1$ and T$_1$ states of a few N-heterocyclic fused ring molecules (popularly known as INVEST molecules) with an eye to identify a…