Related papers: Developing and testing the density of states FFA m…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
We present lattice results for simulations of the $O(3)$ non-linear sigma model at finite chemical potential. The complex action problem is overcome by a dual variable representation of the model. We discuss two aspects of the theory at…
A major challenge in using spin-flip time-dependent density functional theory (SF-TD-DFT) for spin-flip-down excitations is the presence of spin contamination. While several improved methods have been developed in the past, a simple and…
We numerically study imbalanced two component Fermi gases with attractive interactions in highly elongated harmonic traps. An accurate parametrization formula for the ground state energy is presented for a spin-polarized attractive…
We investigate the approach to the universal regime of the dilute unitary Fermi gas as the density is reduced to zero in a lattice model. To this end we study the chemical potential, superfluid order parameter and internal energy of the…
We consider a spin valve composed of a superconducting film (S) between two ferromagnetic insulators (FI) on two sides. In the dirty limit the superconductor is described by Usadel equations. Appropriate boundary conditions were chosen for…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
To exclude collisions leading to the overlap of finite-sized charged particles in molecular dynamics (MD) simulations in systems like complex (dusty) plasmas, we developed a scheme to generate a pair interaction force functionally depending…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
We extend the post-processing finite-size (FS) correction method, developed by Kwee, Zhang, and Krakauer [Phys. Rev. Lett. 100, 126404 (2008)], to spin polarized systems. The method estimates the FS effects in many-body electronic structure…
Many disordered lattices exhibit remarkable universality in their low temperature properties, similar to that found in amorphous solids. Recently a two-TLS (two-level system) model was derived based on the microscopic characteristics of…
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…
A real space diagrammatic method, which is an extension of the Berezinskii technique to problems with periodic boundary condition, is formulated to study the density of states (DOS) \rho(\epsilon,\phi) and its moments for a one-channel…
We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…
The lytic polysaccharide monooxygenase (LPMO) enzymes boost polysaccharide depolymerization through oxidative chemistry, which has fueled the hope for more energy-efficient production of biofuel. We have recently proposed a mechanism for…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…
We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…
We propose a new strategy to evaluate the partition function of lattice QCD with Wilson gauge action coupled to staggered fermions, based on a strong coupling expansion in the inverse bare gauge coupling $\beta= 2N/g^{2}$. Our method makes…