Related papers: A Mixed Basis Density Functional Approach for One-…
This paper proposes a novel framework for the approximation and analysis of circular density data using compositional periodic splines within Bayes spaces with the Hilbert space structure. By applying the centered log-ratio transformation,…
The ground state configurations and the \lq{}\lq{}normal\rq{}\rq{} mode spectra of a $quasi$-one-dimensional (Q1D) binary system of charged particles interacting through a screened Coulomb potential are presented. The minimum energy…
First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…
In the framework of mapped pseudospectral methods, we introduce a new polynomial-type mapping function in order to describe accurately the dynamics of systems developing almost singular structures. Using error criteria related to the…
We present a tensor-structured algorithm for efficient large-scale DFT calculations by constructing a Tucker tensor basis that is adapted to the Kohn-Sham Hamiltonian and localized in real-space. The proposed approach uses an additive…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
We formulate a set of equations that facilitate an exact numerical solution of the Kohn-Sham potential for a finite Hubbard chain with nearest neighbour hopping and arbitrary site potentials. The approach relies on a mapping of the…
The Dynamic Density Functional (DDF) theory and standard Brownian dynamics simulations (BDS) are used to study the drifting effects of a colloidal particle in a polymer solution, both for ideal and interacting polymers. The structure of the…
In this article, we propose a fully-discrete scheme for the numerical solution of a nonlinear time-fractional biharmonic problem. This problem is first converted into an equivalent system by introducing a new variable. Then spatial and…
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…
In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is optimized in situ and therefore adapted to the chemical…
We review two important non-perturbative approaches for extracting the physics of low-dimensional strongly correlated quantum systems. Firstly, we start by providing a comprehensive review of non-Abelian bosonization. This includes an…
Inspired by the physics of magnetohydrodynamics (MHD) a simplified coupled Burgers-like model in one dimension (1d), a generalization of the Burgers model to coupled degrees of freedom, is proposed to describe 1dMHD. In addition to MHD,…
A piecewise Chebyshevian spline space is good for design when it possesses a B-spline basis and this property is preserved under knot insertion. The interest in such kind of spaces is justified by the fact that, similarly as for polynomial…
A novel low complexity method to perform self-consistent electronic-structure calculations using the Kohn-Sham formalism of density functional theory is presented. Localization constraints are neither imposed nor required thereby allowing…
In this short review, we discuss recent advances in exact solutions of models based on a one- dimensional (1D) Coulomb gas by means of field-theoretic functional integral methods. The exact solutions can be used to assess the accuracy of…
In the class of immersed boundary (IB) methods, the choice of the delta function plays a crucial role in transferring information between fluid and solid domains. Most prior work has used isotropic kernels that do not preserve the…
Porous structures are intricate solid materials with numerous small pores, extensively used in fields like medicine, chemical engineering, and aerospace. However, the design of such structures using computer-aided tools is a time-consuming…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
We present a broadly-applicable, physically-motivated first-principles approach to determining the fundamental gap of finite systems. The approach is based on using a range-separated hybrid functional within the generalized Kohn-Sham…