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Kohn-Sham density functional theory (KS-DFT) is a powerful method to obtain key materials' properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To…

Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…

The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…

This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…

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…

Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when…

Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…

The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…

Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…

Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…

Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…

Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…

This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…

First principles methods can provide insight into materials that is otherwise impossible to acquire. Density Functional Theory (DFT) has been the first principles method of choice for numerous applications, but it falls short of predicting…

Human Activity Recognition is an important task in many human-computer collaborative scenarios, whilst having various practical applications. Although uni-modal approaches have been extensively studied, they suffer from data quality and…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…

In traditional finite-temperature Kohn-Sham density functional theory (KSDFT), the well-known orbitals wall restricts the use of first-principles molecular dynamics methods at extremely high temperatures. However, stochastic density…

We develop new transfer learning algorithms to accelerate prediction of material properties from ab initio simulations based on density functional theory (DFT). Transfer learning has been successfully utilized for data-efficient modeling in…

Density Functional Resonance Theory (DFRT) is a complex-scaled version of ground-state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of metastable anions. In this formalism, the exact…