相关论文: DFT+{\mu}: Density Functional Theory for Muon Site…

For electronic systems with multi-reference (MR) character, Kohn-Sham density functional theory (KS-DFT) with the conventional exchange-correlation (xc) energy functionals can lead to incorrect spin densities and related properties. For…

A common problem in cosmology is to integrate the product of two or more spherical Bessel functions (sBFs) with different configuration-space arguments against the power spectrum or its square, weighted by powers of wavenumber. Naively…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…

Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…

Muon tomography (MT), based on atmospheric cosmic rays, is a promising technique suitable for nondestructive imaging of the internal structures of mountains. This method uses the measured flux distribution after attenuation, combined with…

For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…

We present a non-Markovian theory of muon spin relaxation that treats the implanted muon as an open quantum spin coupled to a temporally correlated local magnetic environment. Using a Schwinger-Keldysh influence-functional formulation, we…

The muon radiography technique is part of the straight-ray scanning imaging methods and it is usually employed to produce two-dimensional images of the integrated density in the radial direction from the detector position. However, in the…

Machine learning has now become an integral part of research and innovation. The field of machine learning density functional theory has continuously expanded over the years while making several noticeable advances. We briefly discuss the…

We present a study of ground state energies and densities of quantum dots in a magnetic field, which takes into account correlation effects through the Current-density functional theory (CDFT). The method is first tested against exact…

We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…

During the last decade, density function theory (DFT) in its static and dynamic time dependent forms, has emerged as a powerful tool to describe the structure and dynamics of doped liquid helium and droplets. In this review, we summarize…

The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…

Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to…

Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…

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 [Phys. Rev. B 107, 094433 (2023)], Deng et al. have proposed an electron-muon correlation functional within the context of the two-component density functional theory (TC-DFT) for crystals/molecules containing positively charged muons.…

Recent progress in the microscopic description of rotational properties within covariant density functional theory (CDFT) is presented. It is shown that it provides an accurate description of rotational bands both in the paired regime at…

Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus…