Related papers: Persistent current and Drude weight for the one-di…
Persistent currents in disordered mesoscopic rings threaded by a magnetic flux are calculated using exact diagonalization methods in the one-dimensional (1D) case and self-consistent Hartree-Fock treatments for two dimensional (2D) systems.…
Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t), defined as a nonlocal functional of the density n(r',t'). The popular adiabatic local-density…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
We introduce in detail our newly developed \textit{ab initio} LDA+Gutzwiller method, in which the Gutzwiller variational approach is naturally incorporated with the density functional theory (DFT) through the "Gutzwiller density functional…
We study the Hubbard model with time-reversal invariant flux and spin-orbit coupling and position-dependent onsite energies on the kagome lattice, using numerical and analytical methods. In particular, we perform calculations using real…
The Drude weight for the one-dimensional Hubbard model is investigated at finite temperatures by using the Bethe ansatz solution. Evaluating finite-size corrections to the thermodynamic Bethe ansatz equations, we obtain the formula for the…
The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the…
Electronic response properties of high-energy density (HED) systems influence planetary structure, drive evolution of fusion targets, and underpin diagnostics in laboratory astrophysics. Real-time time-dependent density functional theory…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
We construct and apply an exchange-correlation functional for the one-dimensional Hubbard model. This functional has built into it the Luttinger-liquid and Mott-insulator correlations, present in the Hubbard model, in the same way in which…
We consider a one-dimensional mesoscopic Hubbard ring with and without disorder and compute charge and spin stiffness as a measure of the permanent currents. For finite disorder we identify critical disorder strength beyond which the charge…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
The effect of long distance coherent tunneling (LDCT) on the charge and heat currents in serially coupled triple quantum dots (TQDs) connected to electrodes is illustrated by using a combination of the extended Hurbbard model and Anderson…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
Covariant density functional theory (CDFT) is a modern theoretical tool for the description of nuclear structure phenomena. The current investigation aims at the global assessment of the accuracy of the description of the ground state…
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 derive an effective 1D theory from the Hamiltonian of the 3D system which consists of a mesoscopic conductor and reservoirs. We assume that the many-body interaction have the same magnitude in the conductor as that in the reservoirs, in…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…