相关论文: Developing and testing the density of states FFA m…
Gas phase density-functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are reported for a data base of 98 ruthenium(II) polypyridine complexes. Comparison with X-ray crystal geometries and with experimental absorption…
We investigate the density of states (DOS) in an antiferromagnetic spin-system on a square lattice described by the Blume-Capel (BC) model. We use a new and very efficient simulation method, proposed by Wang and Landau, in which we estimate…
[Abridged] The extension of conceptual DFT to include external fields in chemical systems is utilised to investigate the effects of strong magnetic fields on the electronic charge distribution and its consequences on the reactivity of…
We give a complete characterization of the two-state anti-ferromagnetic spin systems which are of strong spatial mixing on general graphs. We show that a two-state anti-ferromagnetic spin system is of strong spatial mixing on all graphs of…
This review gives an overview of effective field theory (EFT) as applied at finite density, with a focus on nuclear many-body systems. Uniform systems with short-range interactions illustrate the ingredients and virtues of many-body EFT and…
We apply the relative weights method to SU(3) gauge theory with staggered fermions of mass 695 MeV at a set of temperatures in the range $151 \le T \le 267$ MeV, to obtain an effective Polyakov line action at each temperature. We then apply…
A three-dimensional effective theory of Polyakov loops has recently been derived from Wilson's Yang-Mills lattice action by means of a strong coupling expansion. It is valid in the confined phase up to the deconfinement phase transition,…
Motivated by the sign problem, we calculate the effective Polyakov line action corresponding to certain SU(3) lattice gauge theories on a ${16^3 \times 6}$ lattice via the "relative weights" method introduced in our previous articles. The…
The finite-amplitude method (FAM) is one of the most promising methods for optimizing the computational performance of the random-phase approximation (RPA) calculations in deformed nuclei. In this report, we will mainly focus on our recent…
We have calculated the single-particle density of states (DOS) for a model of spinfull Tomonaga-Luttinger liquid with frequency dependent parameter $K_c$ of the charge sector (and $K_s=1$ of spin sector).Such frequency dependence may…
In the last years different studies have revealed the usefulness of a microcanonical analysis of finite systems when dealing with phase transitions. In this approach the quantities of interest are exclusively expressed as derivatives of the…
A macroscopically constrained Wang-Landau Monte Carlo method was recently proposed to calculate the joint density of states (DOS) for systems with multiple order parameters. Here we demonstrate results for a nearest-neighbor Ising…
The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site…
Electronic states with fractional spins arise in systems with large static correlation (strongly correlated systems). Such fractional-spin states are shown to be ensembles of degenerate ground states with normal spins. It is proven here…
The Logarithmic Linear Relaxation (LLR) algorithm is an efficient method for computing densities of states for systems with a continuous spectrum. A key feature of this method is exponential error reduction, which allows us to evaluate the…
We investigate high density state of SU(2) QCD by using Lattice QCD simulation with Wilson fermions. The ratio of fermion determinants is evaluated at each step of the Metropol is link update by Woodbury formula. At $\beta=0.7$, and $\kappa…
We generalize the recently introduced dual fermion (DF) formalism for disordered fermion systems by including the effect of interactions. For an interacting disordered system the contributions to the full vertex function have to be…
Rapid advancements in the experimental capabilities with ultracold alkaline-earth-like atoms (AEAs) bring to a surprisingly near term the prospect of performing quantum simulations of spin models and lattice field theories exhibiting…
We investigate the ground-state properties of two-component Bose gases confined in one-dimensional harmonic traps in the scheme of density-functional theory. The density-functional calculations employ a Bethe-ansatz-based local-density…
We present the algorithmic details of the dynamical cluster approximation (DCA) algorithm. The DCA is a fully-causal approach which systematically restores non-local correlations to the dynamical mean field approximation (DMFA). The DCA is…