Related papers: LCAO-TDDFT-$k$-$\omega$: Spectroscopy in the Optic…

Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…

We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…

Within the framework of ab initio time-dependent density-functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole…

Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…

State specific orbital optimized density functional theory (OO-DFT) methods like restricted open-shell Kohn-Sham (ROKS) can attain semiquantitative accuracy for predicting X-ray absorption spectra of closed-shell molecules. OO-DFT methods…

An accurate treatment of electronic spectra in large systems with a technique such as time dependent density functional theory (TDDFT) is computationally challenging. Due to the Nyquist sampling theorem, direct real time simulations must be…

We present a systematic study of the photo-absorption spectra of various Si$_{n}$H$_{m}$ clusters (n=1-10, m=1-14) using the time-dependent density functional theory (TDDFT). The method uses a real-time, real-space implementation of TDDFT…

This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…

Real-time time-dependent density functional theory (RT-TDDFT) can in principle access the whole absorption spectrum of a many-electron system exposed to a narrow pulse. However, this requires an accurate and efficient propagator for the…

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…

The nonlinear optical properties and electro-optic effects of some oxygen-octahedric ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle…

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…

Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…

Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…

Time-Dependent Density Functional Theory (TDDFT) has recently been extended to describe many-body open quantum systems (OQS) evolving under non-unitary dynamics according to a quantum master equation. In the master equation approach,…

Time-dependent density functional theory (TDDFT) simulations of transient core-level spectroscopies require a balanced treatment of both valence- and core-electron excitations. To this end, tuned range-separated hybrid exchange-correlation…

The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…

Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

We present accurate optical spectra of semiconductors and insulators within a pure Kohn-Sham time-dependent density-functional approach. In particular, we show that the onset of the absorption is well reproduced when comparing to…