Related papers: Cluster Dynamical Mean-field calculations for TiOC…
We introduce a new sample of galaxy clusters obtained from a cosmological simulation covering an unprecedented dynamical range. All the clusters in our sample show a clear signature of small-scale dynamo amplification. We show that it is…
We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for…
Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled-cluster (CC) theory is the most successful method for…
We use models of spectrally resolved cosmic ray (CR) transport in TIGRESS MHD simulations of the local ISM to produce synthetic synchrotron emission and to test, on scales from a few kpc down to ~10 pc, the traditional estimate of magnetic…
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…
Anisotropic patchy particles have become an archetypical statistical model system for associating fluids. Here we formulate an approach to the Kern-Frenkel model via classical density functional theory to describe the positionally and…
We present a compact dynamical mean-field theory (DMFT) for large networks of coupled phase oscillators whose phases live on the circle $S^1$ and interact with both coherent mean-field coupling and quenched randomness. Starting from wrapped…
Infrared spectroscopy (IR) and quantum chemistry calculations that are based on the density functional theory (DFT) have been used to study the structure, molecular interactions of the nematic and twist-bend phases for thioether-linked…
Magneto-optical spectroscopy of a transparent ferromagnetic semiconductor, anatase TiO2 doped with Co, is carried out at room temperature. A large magneto-optical response with ferromagnetic field dependence is observed throughout from…
The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in…
Magnetic fields in galaxy clusters have been measured using a variety of techniques, including: studies of synchrotron relic and halo radio sources within clusters, studies of inverse Compton X-ray emission from clusters, surveys of Faraday…
The dynamic behavior of cluster algorithms is analyzed in the classical mean field limit. Rigorous analytical results below $T_c$ establish that the dynamic exponent has the value $z_{sw}=1$ for the Swendsen-Wang algorithm and $z_{uw}=0$…
We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…
We study the out-of-equilibrium properties of the antiferromagnetic Hamiltonian Mean-Field model at low energy. In this regime, the Hamiltonian dynamics exhibits the presence of a stationary state where the rotators are gathered in a…
The anisotropic two-orbital Hubbard model with different bandwidths and degrees of frustration in each orbital is investigated in the framework of both single-site dynamical mean-field theory (DMFT) as well as its cluster extension (DCA)…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
Nuclear mean-field models are briefly reviewed to illustrate its foundation and necessity of state dependence in effective interactions. This state dependence is successfully taken into account by the density dependence, leading to the…
We present a cluster dynamical mean-field treatment of the Hubbard model on a square lattice to study the evolution of magnetism and quasiparticle properties as the electron filling and interaction strength are varied. Our approach for…
X-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment around the atoms probed, provide significant insight into the electronic structure of molecules and materials. Interpreting experimental results…