Related papers: A Mixed Basis Density Functional Approach for One-…
The paper presents a short overview of the theoretical, numerical and experimental works on the critical behavior of a dilute polymer solution of long-flexible polymer chains confined in semi-infinite space restricted by a surface or in a…
We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid…
Multi-degree splines are piecewise polynomial functions having sections of different degrees. For these splines, we discuss the construction of a B-spline basis by means of integral recurrence relations, extending the class of multi-degree…
A complete solution to the inverse problem of Kohn-Sham (KS) density functional theory is proposed. Our method consists of two steps. First, the effective KS potential is determined from the ground state density of a given system. Then, the…
We examine the structural and dynamic properties of confined binary hard-sphere mixtures designed to mimic realizable colloidal thin films. Using computer simulations, governed by either Newtonian or overdamped Langevin dynamics, together…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
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…
The spurious states found in numerical implementations of envelope function models for semiconductor heterostructures and nanostructures have been shown to be readily removed by employing a first-order difference scheme. This approach is…
We have focused in the paper on the most prominent and intensively studied S=1 pseudospin formalism for extended bosonic Hubbard model (EHBM) with truncation of the on-site Hilbert space to the three lowest occupation states n = 0, 1, 2.…
This work proposes a RGB-D SLAM system specifically designed for structured environments and aimed at improved tracking and mapping accuracy by relying on geometric features that are extracted from the surrounding. Structured environments…
Two-dimensional (2D) bilayers, twisted to particular angles to display electronic flat bands, are being extensively explored for physics of strongly correlated 2D systems. However, the similar rich physics of one-dimensional (1D) strongly…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
Particle-based shape modeling (PSM) is a popular approach to automatically quantify shape variability in populations of anatomies. The PSM family of methods employs optimization to automatically populate a dense set of corresponding…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
Broad beam beamforming (BF) design in multiple-input multiple-output (MIMO) can be convenient for initial access, synchronization, and sensing capabilities in cellular networks by avoiding overheads of sweeping methods while making…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
Precise estimation of cosmological parameters from the cosmic microwave background (CMB) remains a central goal of modern cosmology and a key test of inflationary physics. However, this task is fundamentally limited by strong foreground…
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…