Related papers: A Mixed Basis Density Functional Approach for Low …
We present an extension of the functional data analysis framework for univariate functions to the analysis of surfaces: functions of two variables. The spatial spline regression (SSR) approach developed can be used to model surfaces that…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
In this paper, we develop an iterative scheme to construct multiscale basis functions within the framework of the Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM) for the mixed formulation. The…
Interfaces between demixed fluid phases of binary mixtures of hard platelets are investigated using density-functional theory. The corresponding excess free energy functional is calculated within a fundamental measure theory adapted to the…
A fast algorithm for B-splines in mixed models is presented. B-splines have local support and are computational attractive, because the corresponding matrices are sparse. A key element of the new algorithm is that the local character of…
The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory (DFT) and its combination with explicit many-body methods. Namely, the dynamical mean-field…
We propose a novel analytical model for anisotropic multi-layer cylindrical structures containing graphene layers. The general structure is formed by an aperiodic repetition of a three-layer sub-structure, where a graphene layer, with an…
We propose a technique of compensating the spurious reflections implied by the multiple-scattering (MS) method, commonly used for analyzing finite photonic crystal (PC) systems, to obtain exact values of characteristic parameters, such as…
Discrete energy minimization is a ubiquitous task in computer vision, yet is NP-hard in most cases. In this work we propose a multiscale framework for coping with the NP-hardness of discrete optimization. Our approach utilizes algebraic…
Using the Gaussian-03 for ab initio calculations, interactions of various acid molecules with a single water molecule were studied. The molecular and supermolecular optimized structures were found with the Becke-3-Lee-Yang-Parr…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
Triply periodic minimal surfaces (TPMS) are a class of metamaterials with a variety of applications and well-known primitive morphologies. We present a new method for discovering novel microscale TPMS structures with exceptional…
In many cases rational surfaces obtained by desingularization of birational dynamical systems are not relatively minimal. We propose a method to obtain coordinates of relatively minimal rational surfaces by using blowing down structure. We…
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…
In this paper we present an efficient and robust approach to compute a normalized B-spline-like basis for spline spaces with pieces drawn from extended Tchebycheff spaces. The extended Tchebycheff spaces and their dimensions are allowed to…
Compared to common density functionals, ab initio wave function methods can provide greater reliability and accuracy, which could prove useful when modeling adsorbates or defects of otherwise periodic systems. However, the breaking of…
Spline functions have long been used in numerically solving differential equations. Recently it revives as isogeometric analysis, which uses NURBS for both parametrization and element functions. In this paper, we introduce some multivariate…
We introduce a non-linear differential flow equation for density matrices that provides a monotonic decrease of the free energy and reaches a fixed point at the Gibbs thermal state. We use this equation to build a variational approach for…
When described through a plane-wave basis set, the inclusion of exact nonlocal exchange in hybrid functionals gives rise to a singularity, which slows down the convergence with the density of sampled $k$ points in reciprocal space. In this…
We present an innovative approach to the synthesis of linear arrays having the least possible number of elements while radiating shaped beams lying in completely arbitrary power masks. The approach, based on theory and procedures lend from…