Related papers: Systematically improvable optimized atomic basis s…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
Creating spherical initial conditions in smoothed particle hydrodynamics simulations that are spherically conformal is a difficult task. Here, we describe two algorithmic methods for evenly distributing points on surfaces, that when paired…
A new numerical method is presented for solving the rotating shallow water equations on a rotating sphere using quasi-uniform polygonal meshes. The method uses special families of finite element function spaces to mimic key mathematical…
Shaping the reachable set of a dynamical system is a fundamental challenge in control design, with direct implications for both performance and safety. This paper considers the problem of selecting the optimal input matrix for a linear…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species involves the conceptualization of a…
Advantageous numerical methods for solving the Dirac equations are derived. They are based on different stochastic optimization techniques, namely the Genetic algorithms, the Particle Swarm Optimization and the Simulated Annealing method,…
Depth estimation is an essential component in understanding the 3D geometry of a scene, with numerous applications in urban and indoor settings. These scenes are characterized by a prevalence of human made structures, which in most of the…
We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the…
We investigate the application of the Sturmian basis set in relativistic atomic structure calculations. We propose a simple implementation of this approach and demonstrate its ability to provide various quantities for hydrogen-like ions,…
Based on mutually unbiased measurements, an optimal tomographic scheme for the multiqutrit states is presented explicitly. Because the reconstruction process of states based on mutually unbiased states is free of information waste, we refer…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
Wavelets are a useful basis for constructing solutions of the integral and differential equations of scattering theory. Wavelet bases efficiently represent functions with smooth structures on different scales, and the matrix representation…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
We develop a numerical approach based on the sinc basis set for first-principles electronic structure calculations in one-dimensional systems. The method exploits the inherent accuracy and non-local character of the sinc functions to handle…