This article starts with a brief history and idea interpretation of the Density Functional Theory (DFT), and then explains more detailedly about the original thought of Hohenberg and Kohn and their first and second theorem of the DFT. Next, it also introduces a methodology to treat the calculation based on DFT, which is the Kohn-Sham method based on the Local Density Approximation (LDA) treatme...

A new polarizable force field (PFF), namely atom-condensed Kohn-Sham density functional theory approximated to second order (ACKS2), is proposed for the efficient computation of atomic charges and linear response properties of extended molecular systems. It is derived from Kohn-Sham density functional theory (KS-DFT), making use of two novel ingredients in the context of PFFs: (i) constrained a...

We generalize the exact strong-interaction limit of the exchange-correlation energy of Kohn-Sham density functional theory to open systems with fluctuating particle numbers. When used in the self-consistent Kohn-Sham procedure on strongly interacting systems, this functional yields exact features crucial for important applications such as quantum transport. In particular, the steplike structure...

We present the extension of Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE is a DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems. Additional to the computational advantage, FDE provides physical insight into...

The quantum corrections to the energies of the point optical phonon modes Kohn anomalies in graphene nanoribbons NRs are investigated. We show theoretically that the longitudinal optical LO modes undergo a Kohn anomaly effect, while the transverse optical TO modes do not. In relation to Raman spectroscopy, we show that the longitudinal optical modes are not Raman active near the zigzag edge, wh...

Using recent calculations we review some well-known aspects of density functional theory: the Hohenberg–Kohn theorems, the Kohn–Sham method, the adiabatic connection, and the approximations of local nature. Emphasis is put upon using model Hamiltonians, of which the noninteracting or the physical ones are just particular cases. The model Hamiltonians allow us to produce multireference density f...

In this paper, we extend the method in [5] to derive a class of quantum hydrodynamic models for the density-functional theory (DFT). The most popular implement of DFT is the Kohn-Sham equation, which transforms a many-particle interacting system into a fictitious non-interacting one-particle system. The Kohn-Sham equation is a non-linear Schrödinger equation, and the corresponding Wigner equati...

The interaction of electron-hole pairs with lattice vibrations exhibits a wealth of intriguing physical phenomena such as the renowned Kohn anomaly. Here we report the observation in bilayer graphene of an unusual phonon softening that provides the first experimental proof for another type of phonon anomaly. Similar to the Kohn anomaly, which is a logarithmic singularity in the phonon group vel...

Solving the Kohn-Sham eigenvalue problem constitutes the most computationally expensive part in self-consistent density functional theory (DFT) calculations. In a previous paper, we have proposed a nonlinear Chebyshev-filtered subspace iteration method, which avoids computing explicit eigenvectors except at the first self-consistent-field (SCF) iteration. The method may be viewed as an approach...

We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchangecorrelation functionals to the Laplacian level of refinement by use of approximate kinetic-energy density functionals (KEDFs). Such deorbitalization is motivated by the prospect of reducing computational cost while recovering a strictly Kohn-Sham local potential framework (rather than the usual g...