Related papers: A Numerical Method for the Efficient Calculation o…
Dirac materials, because of their small ${\cal O}(\mbox{meV})$ band gap, are a promising target for dark photon-mediated scattering and absorption of light dark matter. In this paper, we characterize the daily modulation rate of dark matter…
Self-consistent field theory (SCFT) is one of the most widely-used framework in studying the equilibrium phase behaviors of inhomogenous polymers. For liquid crystalline polymeric systems, the main numerical challenges of solving SCFT…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
We have developed spherically symmetric dynamical models of dwarf spheroidal galaxies using Schwarzschild's orbit superposition method. This type of modelling yields constraints both on the total mass distribution (e.g. enclosed mass and…
A direction sensitive dark matter detector using organic crystals is being developed. It exploits the anisotropic scintillation efficiency of organic crystals with respect to the direction of nuclear recoils relative to crystallographic…
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…
At sufficiently low nuclear recoil energy, the scattering of dark matter (DM) in crystals gives rise to single phonon and multiphonon excitations. In anisotropic crystals, the scattering rate into phonons modulates over each sidereal day as…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
There is an extensive history of form factor calculations on the lattice, primarily with ground states for both initial and final states. However, there have never been any radially excited transition form factor calculations. Furthermore,…
Density functional theory (DFT) is a powerful computational method used to obtain physical and chemical properties of materials. In the materials discovery framework, it is often necessary to virtually screen a large and high-dimensional…
Atomic force microscopy (AFM) with molecule-functionalized tips has emerged as the primary experimental technique for probing the atomic structure of organic molecules on surfaces. Most experiments have been limited to nearly planar…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
Light scattering in disordered media plays an important role in various areas of applied science from biophysics to astronomy. In this paper we study two approaches to calculate scattering properties of semi-infinite densely packed media…
We propose an efficient and accurate parametric finite element method (PFEM) for solving sharp-interface continuum models for solid-state dewetting of thin films with anisotropic surface energies. The governing equations of the…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
We show that dark matter with a per-nucleon scattering cross section $\gtrsim 10^{-28}~{\rm cm^2}$ could be discovered by liquid scintillator neutrino detectors like BOREXINO, SNO+, and JUNO. Due to the large dark matter fluxes admitted,…
Magnetic gels are soft elastic materials consisting of magnetic particles embedded in a polymer network. Their shape and elasticity can be controlled by an external magnetic field, which gives rise to both, engineering and biomedical…
Transformers excel across domains, yet their quadratic attention complexity poses a barrier to scaling. Random-feature attention, as in Performers, can reduce this cost to linear in the sequence length by approximating the softmax kernel…
Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep…