Related papers: Combined Semilocal Exchange Potential with Dynamic…
The effect of the exchange interaction on the vibrational properties and on the electron-phonon coupling were investigated in several recent works. In most of the case, exchange tends to enhance the electron-phonon interaction, although the…
We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework.…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
A tomographic study of near-field radiative heat exchanges between a mesoscopic object and a substrate immersed in a thermal bath is carried out within the theoretical framework of fluctuational electrodynamics. By using the…
We calculate the optical spectra of silicon and germanium in the adiabatic time-dependent density functional formalism, making use of kinetic energy density-dependent (meta-GGA) exchange-correlation functionals. We find excellent agreement…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
The mathematical modeling and numerical simulation of semiconductor-electrolyte systems play important roles in the design of high-performance semiconductor-liquid junction solar cells. In this work, we propose a macroscopic mathematical…
Due to several attractive features, the meta-generalized-gradient approximations (meta-GGAs) are considered to be the most advanced and potentially accurate semilocal exchange-correlation functionals in the rungs of the Jacob's ladder of…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
The temperature dependence of the transport properties of the metallic phase of a frustrated Hubbard model on the hypercubic lattice at half-filling are calculated. Dynamical mean-field theory, which maps the Hubbard model onto a single…
We show that the classical (mean-field) description of far from equilibrium superconductivity is exact in the thermodynamic limit for local observables but breaks down for global quantities, such as the entanglement entropy or Loschmidt…
The BCS-BEC crossover within the two-dimensional attractive Hubbard model is studied by using the Cellular Dynamical Mean-Field Theory both in the normal and superconducting ground states. Short-range spatial correlations incorporated in…
Upon chemical substitution of oxygen with fluor, LaMnAsO has been electron-doped in experiments, resulting in samples with remarkably high Seebeck coefficients of around -300$\mu VK^{-1}$ at room temperature and 3% doping. Within the…
Machine learning (ML) has recently gained attention as a means to develop more accurate exchange-correlation (XC) functionals for density functional theory, but functionals developed thus far need to be improved on several metrics,…
We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exchange of the meta-generalized gradient approximation…
We study a model of interacting vortices in a type II superconductor. In the weak coupling limit, we constructed a mean-field theory which allows us to accurately calculate the vortex density distribution inside a confining potential. In…