Related papers: Long-range correction for tight-binding TD-DFT

Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…

For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…

The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…

We present a computationally efficient framework for predicting the excited-state properties of thermally activated delayed fluorescence (TADF) emitters, integrating extended tight-binding (\xtb), simplified Tamm-Dancoff approximation…

We present the time-dependent restricted-active-space self-consistent field (TD-RASSCF) theory as a new framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock…

The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…

We calculated the docking energies between plumbagin and cyclodextrins, using density functional theory (DFT) with several functionals and some semi-empirical methods. Our DFT results revealed that GD3 dispersion force correction…

Electron transport in electric-field-driven tight-binding lattice coupled to fermion baths is comprehensively studied. We reformulate the problem by using the scattering state method within the Coulomb gauge. Calculations show that the…

Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading…

The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…

We calculate the influence of dynamical exchange effects on the response properties and the static properties of a two-dimensional many-polaron gas. These effects are not manifested in the random-phase approximation which is widely used in…

Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell…

Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…

The multilayer multiconfiguration time-dependent Hartree method is employed to study vibrationally coupled charge transport in models of single molecule junctions. To increase the efficiency of the simulation method, a representation of the…

In three out of five cases considered in our work, DFT calculations presented by Xu and Hou in their Comment give the same ground state confirmations. On the other hand, depending on the choice of the exchange-correlation functional, the…

We generalize solid-state tight-binding techniques for the spectral analysis of large superconducting circuits. We find that tight-binding states can be better suited for approximating the low-energy excitations than charge-basis states, as…

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…

Energies of np (n=6-9), ns (n=7-9), nd (n=6-8), and nf (n=5-6) states in Tl I and Pb II are obtained using relativistic many-body perturbation theory. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are…

We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time-dependent density functional theory (RT-TDDFT).…

Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…