Related papers: Size-Consistent Adiabatic Connection Functionals v…
The exciton binding energy, the energy required to dissociate an excited electron-hole pair into free charge carriers, is one of the key factors to the optoelectronic performance of organic materials. However, it remains unclear whether…
We consider a doped Mott insulator in the large dimensionality limit within both the recently developed Extremely Correlated Fermi Liquid (ECFL) theory and the Dynamical Mean-Field Theory (DMFT). We show that the general structure of the…
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…
The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the…
Off-diagonal profiles of local densities (e.g. order parameter or energy density) are calculated at the bulk critical point, by conformal methods, for different types of boundary conditions (free, fixed and mixed). Such profiles, which are…
Using the finite-size effects the scaling dimensions and correlation functions of the main operators in continuous and lattice models of 1d spinless Bose-gas with pairwise interaction of rather general form are obtained. The long-wave…
We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as the corresponding density…
In a recent article, we showed how the properties of the density-density correlation function and its integral, the local structure factor, in the fluid interfacial region, in systems with short-ranged forces, can be understood…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
We express the high-frequency (anti-adiabatic) limit of the exchange-correlation kernels of an inhomogeneous electron gas in terms of the following equilibrium properties: the ground-state density, the kinetic stress tensor, the…
We present a simple geometrical "fluidic" approximation to the non-adiabatic part of the Kohn-Sham potential, $v_{\mathrm{KS}}$, of time-dependent density functional theory. This part of $v_{\mathrm{KS}}$ is often crucial, but most…
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
There has been a high demand in rectifying the band gap under-estimation problem in density functional theory (DFT), while keeping the computational load at the same level as local density approximation. DFT-1/2 and shell DFT-1/2 are useful…
We present model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracted Gaussian orbital basis set (OBS). The MADF algorithm…
We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
Adiabatic operations are powerful tools for robust quantum control in numerous fields of physics, chemistry and quantum information science. The inherent robustness due to adiabaticity can, however, be impaired in applications requiring…
In this work we propose a novel single-atom interferometer based on a fully two-dimensional spatial adiabatic passage process using a system of three identical harmonic traps in a triangular geometry. While the transfer of a single atom…
We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using Time-Dependent Orbital-Free Density Functional Theory (TD-OF-DFT) and Mixed-Stochastic-Deterministic (mixed)…