Related papers: A Mixed Basis Density Functional Approach for Low …
Multivariate piecewise polynomial functions (or splines) on polyhedral complexes have been extensively studied over the past decades and find applications in diverse areas of applied mathematics including numerical analysis, approximation…
Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…
This paper investigates a computational strategy for studying the interactions between multiple through-the-width delaminations and global or local buckling in composite laminates taking into account possible contact between the delaminated…
We present a Hamiltonian formulation for the linearized Vlasov-Maxwell system with a Maxwellian background distribution function. We discuss the geometric properties of the model at the continuous level, and how to discretize the model in…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
We introduce a numerical method for reconstructing a multidimensional surface using the gradient of the surface measured at some values of the coordinates. The method consists of defining a multidimensional spline function and minimizing…
This paper proposes an adaptive near-field beam training method to enhance performance in multi-user and multipath environments. The approach identifies multiple strongest beams through beam sweeping and linearly combines their received…
This work is concerned with the micro-architecture of multi-layer material that globally exhibits desired mechanical properties, for instance a negative apparent Poisson ratio. We use inverse homogenization, the level set method, and the…
We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense…
We outline the construction of compatible B-splines on 3D surfaces that satisfy the continuity requirements for electromagnetic scattering analysis with the boundary element method (method of moments). Our approach makes use of Non-Uniform…
This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given…
Meshless methods are often used in numerical simulations of systems of partial differential equations (PDEs), particularly those which involve complex geometries or free surfaces. Here we present a novel compact scheme based on the local…
To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…
We tensorize the Faber spline system from [14] to prove sequence space isomorphisms for multivariate function spaces with higher mixed regularity. The respective basis coefficients are local linear combinations of discrete function values…
Finding an effective and controllable way to create a sizable energy gap in graphene-based systems has been a challenging topic of intensive research. We propose that the hybrid of boron nitride and graphene (h-BNC) at low BN doping serves…
High-dimensional real-world systems can often be well characterized by a small number of simultaneous low-complexity interactions. The analysis of variance (ANOVA) decomposition and the anchored decomposition are typical techniques to find…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…