Related papers: Subspace-projected multireference covariant densit…

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…

Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…

Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical…

The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…

Linear-scaling techniques for Kohn-Sham density functional theory (KS-DFT) are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the locality of the density matrix or on accurate…

The development of semilocal models for the kinetic energy density (KED) is an important topic in density functional theory (DFT). This is especially true for subsystem DFT, where these models are necessary to construct the required…

Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…

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…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…

The time-dependent density functional theory (TDDFT) provides a unified description of the structure and reaction. The linear approximation leads to the random-phase approximation (RPA) which is capable of describing a variety of collective…

We study neutrinoless double-beta decay in an effective field theory (EFT) for heavy nuclei, which are treated as a spherical core coupled to additional neutrons and/or protons. Since the low-energy constants of the EFT cannot be fitted to…

Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…

Classical density functional theory (cDFT) and dynamical density functional theory (DDFT) are modern statistical mechanical theories for modeling many-body colloidal systems at the one-body density level. The theories hinge on knowing the…

Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…

Nuclear density functional theory provides a unified description of finite nuclei and bulk nuclear matter, and is widely used to model the neutron star equation of state. However, extrapolations to supra-saturation densities require a…

Steady-state density functional theory, called i-DFT, is employed to compute spectral and transmission properties of general interacting nanoscale regions coupled to electronic reservoirs. Exchange-correlation functionals are constructed…

QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation.…

Relativistic $^{238}$U+$^{238}$U collisions have recently been used to extract the quadrupole shape of $^{238}$U. In this study, we employ state-of-the-art three-dimensional (3D) lattice covariant density functional theory (CDFT) with…