Related papers: A Mixed Basis Density Functional Approach for One-…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…
We present a mass lumping approach based on an isogeometric Petrov-Galerkin method that preserves higher-order spatial accuracy in explicit dynamics calculations irrespective of the polynomial degree of the spline approximation. To…
We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which are…
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…
We introduce one-center method in spherical coordinates to carry out Hartree-Fock calculations. Both the radial wave function and the angular wave function are expanded by B-splines, and the radial knots and angular knots are adjusted to…
Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…
We propose the density-functional theory for one-dimensional harmonically trapped spin-1 bosons in the ground state with repulsive density-density interaction and anti-ferromagnetic spin-exchange interaction. The density distributions of…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
Multifunctional three-dimensional (3-D) nano-architectures, integrating all device components within tens of nanometers, offer great promise for next generation electrical energy storage applications, but have remained challenging to…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
In computational engineering, ensuring the integrity and safety of structures in fields such as aerospace and civil engineering relies on accurate stress prediction. However, analytical methods are limited to simple test cases, and…
In this contribution, we provide a new mass lumping scheme for explicit dynamics in isogeometric analysis (IGA). To this end, an element formulation based on the idea of dual functionals is developed. Non-Uniform Rational B-splines (NURBS)…
We develop a class of C1-continuous time integration methods that are applicable to conservative problems in elastodynamics. These methods are based on Hamilton's law of varying action. From the action of the continuous system we derive a…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…
This paper introduces a novel framework for constructing $C^r$ basis functions for polynomial spline spaces of degree $d$ over arbitrary planar polygonal partitions, overturning the belief that basis functions cannot be constructed on…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
A simple application of classical density functional theory is derived and applied to a system of polymers grafted to a plane. The system is assumed to have symmetry in directions parallel to the grafting plane hence it being a…
We propose a new method for the evaluation of the particle density and kinetic pressure profiles in inhomogeneous one-dimensional systems of non-interacting fermions, and apply it to harmonically confined systems of up to N=1000 fermions.…