Related papers: Modeling the self-energy and wavefunction relaxati…
We study the semi-classical thermodynamics of two-dimensional de Sitter space ($\text{dS}_{2}$) in Jackiw-Teitelboim (JT) gravity coupled to conformal matter. We extend the quasi-local formalism of Brown and York to $\text{dS}_{2}$, where a…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…
Several new classes of compounds can be modeled in first approximation by electrons on the triangular lattice that interact through on-site repulsion $U$ as well as nearest-neighbor repulsion $V$. This extended Hubbard model on a triangular…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and…
The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2O3, Ln=La...Lu) were calculated by a two-way crossover search for the U parameters for DFT+U…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between all-electron and pseudo-potential…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
We investigate the evolution of families of periodic orbits in a bisymmetrical potential made up of a two-dimensional harmonic oscillator with only one quartic perturbing term, in a number of resonant cases. Our main objective is to compute…
Density functional theory augmented with a Hubbard correction (DFT+U) is widely used to treat localized electronic states, but its predictions are often sensitive to the choice of the local projection space defining the correlated subspace.…
The dynamics of a one-dimensional two-component Fermi gas in the presence of a quasi-periodic optical lattice (OL) is investigated by means of a Density Functional Theory approach. Inspired by the protocol implemented in recent cold-atom…
We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car-Parrinello molecular dynamics framework, with the goal of bringing the accuracy of the DFT+U approach to finite-temperature simulations,…
We investigate the quantum many-body instabilities for electrons on the honeycomb lattice at half-filling with extended interactions, motivated by a description of graphene and related materials. We employ a recently developed fermionic…
Self-energy corrections due to fermion-magnon interaction are studied in the antiferromagnetic state of the $t-t'-t''$ Hubbard model within the rainbow (noncrossing) approximation in the full $U$ range from weak to strong coupling. The role…
The theoretical need to study the properties of the Fe-based high-T_c superconductors with reliable many-body techniques requires us to determine the minimum number of orbital degrees of freedom that will capture the physics of these…
We develop a modified semi-classical approach to the approximate solution of Schrodinger's equation for certain nonlinear quantum oscillations problems. At lowest order, the Hamilton-Jacobi equation of the conventional semi-classical…
We discuss the localization of wavefunctions along planes containing the shortest periodic orbits in a three-dimensional billiard system with axial symmetry. This model mimicks the self-consistent mean field of a heavy nucleus at…
We develop an interpolating self-energy approach to the correlated Kondo-lattice model. The correlation of the band electrons is taken into account by a Hubbard interaction. The method is based on a self-energy ansatz, the structure of…
We develop an efficient method to calculate the third-order corrections to the self-energy of the hole-doped two-dimensional Hubbard model in space-time representation. Using the Dyson equation we evaluate the renormalized spectral function…