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

The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…

Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical…

As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…

The Berry connection plays a central role in our description of the geometric phase and topological phenomena. In condensed matter, it describes the parallel transport of Bloch states and acts as an effective "electromagnetic" vector…

We study the origin of layer dependence in band structures of two-dimensional materials. We find that the layer dependence, at the density functional theory (DFT) level, is a result of quantum confinement and the non-linearity of the…

Stacking of two-dimensional (2D) materials has emerged as a facile strategy for realising exotic quantum states of matter and engineering electronic properties. Yet, developments beyond the proof-of-principle level are impeded by the vast…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…

The Berry curvature provides a powerful tool to unify several branches of science through their geometrical aspect: topology, energy bands, spin and vector fields. While quantum defects -- phase vortices and skyrmions -- have been in the…

In calculations on quantum state-resolved dynamics of a chemical reaction, reactants are usually prepared in separated eigenstates of individual fragments, and their direct-product is then evolved in time. In this work, we focus on the…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…

Berry phase polarization calculations have been investigated for several ferroelectric materials from the point of view of practical calculations. It was shown that interpretation of the results is particular to each case due to the…

Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…

We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…

We discuss characterization of the polarization for insulators under the periodic boundary condition in terms of the Berry phase, clarifying confusing subtleties. For band insulators, the Berry phase can be formulated in terms of the Bloch…

First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…

We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…

Theoretical material investigation based on density functional theory (DFT) has been a breakthrough in the last century. Nevertheless, the optical properties calculated by DFT generally show poor agreement with experimental results…

The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…