Related papers: Density Functional Theory Approach to Nuclear Fiss…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

The fission process is a fascinating phenomenon in which the atomic nucleus, a compact self-bound mesoscopic system, undergoes a spontaneous or induced quantum transition into two or more fragments. A predictive, accurate and precise…

Recent progress in the applications of covariant density functional theory (CDFT) to the description of the spectroscopy of the heaviest nuclei is reviewed. The analysis of quasiparticle spectra in actinides and the heaviest A ~ 250 nuclei…

Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…

Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred…

Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…

Classical dynamical density functional theory (DDFT) has become one of the central modeling approaches in nonequilibrium soft matter physics. Recent years have seen the emergence of novel and interesting fields of application for DDFT. In…

Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…

Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…

The saddle-to-scission dynamics of the induced fission process is explored using a microscopic finite-temperature model based on time-dependent nuclear density functional theory (TDDFT), that allows to follow the evolution of local…

We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…

Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…

This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…

The density matrix expansion (DME) of Negele and Vautherin is a convenient tool to map finite-range physics associated with vacuum two- and three-nucleon interactions into the form of a Skyme-like energy density functional (EDF) with…

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…

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…

Nuclear density functional theory is the only microscopical theory that can be applied throughout the entire nuclear landscape. Its key ingredient is the energy density functional. In this work, we propose a new parameterization UNEDF2 of…

Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…

A microscopic finite-temperature model based on time-dependent nuclear density functional theory (TDDFT), is employed to study the induced-fission process of $^{226}$Th. The saddle-to-scission dynamics of this process is explored, starting…