Related papers: Systematic generation of electron models for Secon…

It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…

The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…

Topological insulators (TIs) are materials that are insulating in the bulk but have zero band gap surface states with linear dispersion and are protected by time reversal symmetry. These unique characteristics could pave the way for many…

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…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…

These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…

The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast the dispersive permittivity tensor, using both a low-energy…

We develop a formalism for calculating forces on the nuclei within the linear-scaling stochastic density functional theory (sDFT) in a nonorthogonal atom-centered basis-set representation (Fabian et al. WIREs Comput Mol Sci. 2019;e1412.…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

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…

The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…

We develop a discontinuous Galerkin (DG) framework for automatically constructing adaptive basis sets for electronic structure calculations. By allowing basis functions to be discontinuous across element interfaces, our approach supports…

We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…

Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…

Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…

Precision in identifying nanometer-scale device-killer defects is crucial in both semiconductor research and development as well as in production processes. The effectiveness of existing ML-based approaches in this context is largely…

As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…