Related papers: A Numerical Method for the Efficient Calculation o…
How can we capture the hidden properties from a tensor and a matrix data simultaneously in a fast, accurate, and scalable way? Coupled matrix-tensor factorization (CMTF) is a major tool to extract latent factors from a tensor and matrices…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
Modeling the timing performance of light-based radiation detectors accurately is essential for optimizing time-of-flight positron emission tomography (TOF-PET). We present an analytic framework that combines existing models to predict the…
The detection of the theoretically expected dark matter is central to particle physics and cosmology. Current fashionable supersymmetric models provide a natural dark matter candidate which is the lightest supersymmetric particle (LSP). The…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
We investigate the interactions of large composite dark matter (DM) states with the Standard Model (SM) sector. Elastic scattering with SM nuclei can be coherently enhanced by factors as large as A^2, where A is the number of constituents…
We introduce the transition-density formalism, an efficient and general method for calculating the interaction of external probes with light nuclei. One- and two-body transition densities that encode the nuclear structure of the target are…
Thermally Activated Delayed Fluorescence (TADF) emitters must satisfy two competing requirements: small singlet-triplet energy gaps for thermal upconversion and sufficient spin-orbit coupling for fast reverse intersystem crossing.…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called…
We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…
Scattering maps from strained or disordered nano-structures around a Bragg reflection can either be computed quickly using approximations and a (Fast) Fourier transform, or using individual atomic positions. In this article we show that it…
In this work, the phase function method (PFM) is employed for the first time to explicitly construct scattering wavefunctions for the $\alpha\alpha$ system using a single-term Morse potential. Unlike earlier PFM-based studies that primarily…
Currently existing energy-stable parametric finite element methods for surface diffusion flow and other flows are usually limited to first-order accuracy in time. Designing a high-order algorithm for geometric flows that can also be…
Characteristic modes are formulated using the scattering dyadic, which maps incident plane waves to scattered far fields generated by an object of arbitrary material composition. Numerical construction of the scattering dyadic using…
Computing excited states of many-body quantum Hamiltonians is a fundamental challenge in computational physics and chemistry, with state-of-the-art methods broadly classified into variational (critical point search) and linear response…
The detection of the theoretically expected dark matter is central to particle physics and cosmology. Current fashionable supersymmetric models provide a natural dark matter candidate which is the lightest supersymmetric particle (LSP).…
Focusing light through dynamically varying heterogeneous media is a sought-after goal with important applications ranging from free-space communication to nano-surgery. The underlying challenge is to control the optical wavefront with a…
We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space…