Related papers: Precision and efficiency in solid-state pseudopote…

In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…

We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generalizes all aspects of standard DFT. In each case, the analysis…

Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…

We propose a new approach to quantum phase transitions in terms of the density-functional fidelity, which measures the similarity between density distributions of two ground states in parameter space. The key feature of the approach, as we…

An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation…

Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…

Plausibility is a formalization of exact tests for parametric models and generalizes procedures such as Fisher's exact test. The resulting tests are based on cumulative probabilities of the probability density function and evaluate…

We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…

Machine learning potentials (MLPs) developed from extensive datasets constructed from density functional theory (DFT) calculations have become increasingly appealing for many researchers. This paper presents a framework of polynomial-based…

We present novel non-parametric representation math for local pseudopotentials (PP) based on Gaussian Process Regression (GPR). Local pseudopotentials are needed for materials simulations using Orbital-Free Density Functional Theory…

We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…

We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. In contrast to brute force DFT, our approach requires only the equilibrium density profile of the small particles…

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…

We present solidfmm, a highly optimised C++ library for the solid harmonics as they are needed in fast multipole methods. The library provides efficient, vectorised implementations of the translation operations M2M, M2L, and L2L, and is…

Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of non-interacting fermions in 1d, mean absolute errors below 1 kcal/mol on test densities similar to the training set are reached with…

The probability density function (PDF) associated with a given set of samples is approximated by a piecewise-linear polynomial constructed with respect to a binning of the sample space. The kernel functions are a compactly supported basis…

Stellar population synthesis (SPS) models are invaluable to study star clusters and galaxies. They provide means to extract stellar masses, stellar ages, star formation histories, chemical enrichment and dust content of galaxies from their…

In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…

Recent advances in incorporating neural networks into particle filters provide the desired flexibility to apply particle filters in large-scale real-world applications. The dynamic and measurement models in this framework are learnable…

Local pseudopotential (LPP) is an important component of the orbital free density functional theory (OF-DFT), which is a promising large scale simulation method that can still maintain information of electron state in materials. Up to date,…