相关论文: Developing and testing the density of states FFA m…

We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent…

We introduce a density functional formalism to study the ground-state properties of strongly-correlated dipolar and ionic ultracold bosonic and fermionic gases, based on the self-consistent combination of the weak and the strong coupling…

In dense neutrino gases, which exist for instance in supernovae, the flavour states of different neutrinos may become entangled with one another. The theoretical description of such systems may therefore call for simulations on a quantum…

We investigate the phase diagram of the three-dimensional SU(3) spin model with finite chemical potential, which is an effective Polyakov loop model for finite density QCD, using the tensor renormalization group method. We successfully…

This paper investigates a design framework for sparse fluid antenna systems (FAS) enabling high-performance direction-of-arrival (DOA) estimation, particularly in challenging millimeter-wave (mmWave) environments. By ingeniously harnessing…

We systematically test a quasi-classical spin model of a large spin-lattice in energy space, with a tunable, reversible Hamiltonian and effective long-range interactions. The system is simulated by a weakly interacting Fermi gas undergoing…

We investigate different ground-state phases of attractive spin-imbalanced populations of fermions in 3-dimensional optical lattices. Detailed numerical calculations are performed using Hartree-Fock-Bogoliubov theory to determine the…

We revisit the popular \emph{delayed deterministic finite automaton} (\ddfa{}) compression algorithm introduced by Kumar~et~al.~[SIGCOMM 2006] for compressing deterministic finite automata (DFAs) used in intrusion detection systems. This…

Describing the (a) electronic and magnetic properties (EMP) of antiferromagnetic or paramagnetic phases of compounds generally requires the knowledge of (b) the spin configurations and lattice structure (SCLS) of such phases at a given…

By using the quantum Ising chain as a test bed and treating the spin polarization along the external transverse field as the "generalized density", we examine the performance of different levels of density functional approximations parallel…

We investigate the Hubbard model on the triangular lattice at half-filling using the dynamical cluster approximation (DCA) and dual fermion (DF) methods in combination with continuous-time quantum Monte carlo (CT QMC) and semiclassical…

We present a simple density functional theory for the solid phases of systems of particles interacting via soft-core potentials. In particular, we apply the theory to particles interacting via repulsive point Yukawa and Gaussian pair…

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…

Using the two-temperature model for ultrafast matter (UFM), we compare the equation of state, pair-distribution functions $g(r)$, and phonons using the neutral pseudoatom (NPA) model with results from density-functional theory (DFT) codes…

Density functional theory (DFT) calculations have been performed for the high-spin (HS) and low-spin (LS) isomers of a series of iron(II) spin crossover complexes with nitrogen ligands. The calculated charge densities have been analyzed in…

The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…

Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…

We present a method for estimating the density of states of a classical statistical model. The algorithm successfully combines the Wang-Landau flat histogram method with the N-fold way in order to improve efficiency of the original single…

The glass transition of a hard sphere system is investigated within the framework of the density functional theory (DFT). Molecular dynamics (MD) simulations are performed to study dynamical behavior of the system on the one hand and to…

In this work, we present a general framework that unites the two primary strategies for constructing density functional approximations (DFAs): non-empirical (NE) constraint satisfaction and semi-empirical (SE) data-driven optimization. The…