Related papers: Berry: A code for the differentiation of Bloch wav…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to compute polarization differences within the modern theory of…

We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…

Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…

We elaborate that the fidelity between two density matrices is a generating function, through which the quantum Fisher information matrix and Christoffel symbol of the first kind in the parameter space can be obtained through derivatives…

This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…

The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…

A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major…

We theoretically investigate how the Berry curvature, which arises in multi-band structures when the electrons can be described by an effective single-band Hamiltonian, affects the superconducting properties of two-dimensional electronic…

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…

Experimentally feasible methods to determine the Berry phase, a fundamental quantity characterizing a quantum material, are often needed in applications. We develop an approach to detecting the Berry phase by using a class of…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

The density functional theory (DFT) is the most versatile electronic structure method used in quantum chemical calculations, and is increasingly applied in astrochemical research. This mini-review provides an overview of the applications of…

The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…

We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…

The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…

We propose and construct a numerical algorithm to calculate the Berry conductivity in topological band insulators. The method is applicable to cold atom systems as well as solid state setups, both for the insulating case where the Fermi…

Berry phases offer a geometric perspective on wave propagation and are key to designing materials with topological wave transport. However, controlling Berry phases is challenging due to their dependence on global integrals over the…

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…