Related papers: A Mixed Basis Density Functional Approach for Low …

We propose a method to simultaneously compute scalar basis functions with an associated functional map for a given pair of triangle meshes. Unlike previous techniques that put emphasis on smoothness with respect to the Laplace--Beltrami…

The generalized density matrix (GDM) method is used to calculate microscopically the parameters of the collective Hamiltonian. Higher order anharmonicities are obtained consistently with the lowest order results, the mean field…

We propose a comprehensive field-based semianalytical method for designing fabrication-ready multifunctional periodic metasurfaces (MSs). Harnessing recent work on multielement metagratings based on capacitively-loaded strips, we have…

Based on realistic simulations, we propose an hybrid method to reconstruct the lensing potential power spectrum, directly on PLANCK-like CMB frequency maps. It implies using a large galactic mask and dealing with a strong inhomogeneous…

The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…

Adjoint optimization is an effective method in the inverse design of nanophotonic devices. In order to ensure the manufacturability, one would like to have control over the minimal feature sizes. Here we propose utilizing a level-set method…

For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the…

Condensed-phase spectral line shapes encode the strength and timescale of interactions between molecules and their environments, yet these ideas are often difficult to introduce at the undergraduate level due to their reliance on formal…

The dual continuum model serves as a powerful tool in the modeling of subsurface applications. It allows a systematic coupling of various components of the solutions. The system is of multiscale nature as it involves high heterogeneous and…

The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…

Functions on a bounded domain in scientific computing are often approximated using piecewise polynomial approximations on meshes that adapt to the shape of the geometry. We study the problem of function approximation using splines on a…

The Bernstein polynomial basis sees significant use owing to its unique properties, particularly in the field of optimal control. However, the basis is known to have a slow rate of convergence to the function it approximates. With this in…

The Woods-Saxon basis has achieved great success in both nonrelativistic and covariant density functional theories in recent years. Due to its nonanalytical nature, however, applications of the Woods-Saxon basis are numerically complicated…

Hybrid methods for simulating rarefied gas flows reduce computational cost by coupling a particle-based model, typically the direct simulation Monte Carlo (DSMC) method, to a continuum-based solver, i.e. a computational fluid dynamics (CFD)…

We present a detailed study of the use of localized spherical-wave basis sets, first introduced in the context of linear-scaling, in first-principles density-functional calculations. Several parameters that control the completeness of this…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and…

The P-splines of Eilers and Marx (1996) combine a B-spline basis with a discrete quadratic penalty on the basis coefficients, to produce a reduced rank spline like smoother. P-splines have three properties that make them very popular as…

We present the sliding basis computational framework to automatically synthesize heterogeneous (graded or discrete) material fields for parts designed using constrained optimization. Our framework uses the fact that any spatially varying…

We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…