Related papers: Systematically improvable optimized atomic basis s…

Calibration of a typical radio interferometric array yields thousands of parameters as solutions. These solutions contain valuable information about the systematic errors in the data (ionosphere and beam shape). This information could be…

We investigate the problem of shaping radially symmetric annular beams into desired intensity patterns along the optical axis. Within the Fresnel approximation, we show that this problem can be expressed in a variational form equivalent to…

We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…

Approximating a function with a finite series, e.g., involving polynomials or trigonometric functions, is a critical tool in computing and data analysis. The construction of such approximations via now-standard approaches like least squares…

The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…

Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…

We present a novel derivative-free interpolation based optimization algorithm. A trust-region method is used where a surrogate model is realized via an interpolation framework. The framework for interpolation is provided by Universal…

We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…

We propose a general framework for differentiating shapes represented in binary images with respect to their parameters. This framework functions as an automatic differentiation tool for shape parameters, generating both binary density maps…

We propose a methodology to design optimal pulses for achieving quantum optimal control on molecular systems. Our approach constrains pulse shapes to linear combinations of a fixed number of experimentally relevant pulse functions. Quantum…

The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has…

In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham…

Approximation of scattered data is often a task in many engineering problems. The Radial Basis Function (RBF) approximation is appropriate for large scattered datasets in d-dimensional space. It is non-separable approximation, as it is…

We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably…

In this contribution, we generalize the concept of \textit{optimally accurate operators} proposed and used in a series of studies on the simulation of seismic wave propagation, particularly based on Geller \& Takeuchi (1995). Although these…

We describe computational tools that have been developed to simulate dynamical mass transfer in semi-detached, polytropic binaries that are initially executing synchronous rotation upon circular orbits. Initial equilibrium models are…

A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…

Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…

Because of the high approximation power and simplicity of computation of smooth radial basis functions (RBFs), in recent decades they have received much attention for function approximation. These RBFs contain a shape parameter that…

The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…