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We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
Efficient sampling from un-normalized target distributions is pivotal in scientific computing and machine learning. While neural samplers have demonstrated potential with a special emphasis on sampling efficiency, existing neural implicit…
To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT)…
A variety of complex biological, natural and man-made systems exhibit non-Markovian dynamics that can be modeled through fractional order differential equations, yet, we lack sample comlexity aware system identification strategies. Towards…
Mean-field treatment (MFT) is frequently applied to approximately predict the dynamics of quantum optics systems, to simplify the system Hamiltonian through neglecting certain modes that are driven strongly or couple weakly with other…
The leading order terms in a curvature expansion of the surface tension, the Tolman length (first order), and rigidities (second order) have been shown to play an important role in the description of nucleation processes. This work presents…
Critical single-particle fluctuations associated with particle displacements are inherent to simple glass-forming liquids in the limit of large dimensions and leave a pseudo-critical trace across all finite dimensions. This characteristic…
We present an efficient impurity solver for the dynamical mean-field theory (DMFT). It is based on the separation of bath degrees of freedom into the low energy and the high energy parts. The former is solved exactly using exact…
Dynamical quantum field theories (QFTs), such as those in which spacetimes are equipped with a metric and/or a field in the form of a smooth map to a target manifold, can be formulated axiomatically using the language of…
We describe a recent implementation of the combined GW and dynamical mean field (DMFT) method "GW+DMFT" for the two-dimensional Hubbard model with on-site and nearest-neighbor repulsion. We clarify the relation of the GW+DMFT scheme to…
We derive and analyze the dynamic equations for polar liquid crystals in two spatial dimensions in the framework of classical dynamical density functional theory (DDFT). Translational density variations, polarization, and quadrupolar order…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
Dipolar spin ensembles with random spin positions attract much attention currently because they help to understand decoherence as it occurs in solid state quantum bits in contact with spin baths. Also, these ensembles are systems which may…
For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…
We apply the dynamical large-$N$ Schwinger boson technique as an impurity solver for the dynamical mean-field theory (DMFT) calculations of the Kondo lattice model. Our approach captures the hybridization physics through the DMFT…
Transition metal oxide heterostructures often, but by far not always, exhibit strong electronic correlations. State-of-the-art calculations account for these by dynamical mean field theory (DMFT). We discuss the physical situations in which…
Effective field theories offer a powerful method to unify diverse models under a small set of control parameters, allowing systematic expansions around well-established theories. These techniques, developed in particle physics, were…
Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
In their preprint Anders et al. [arXiv:1004.0510] propose a crucial modification of the Bosonic Dynamical Mean-Field Theory (B-DMFT) derived by us [Phys. Rev. B 77, 235106 (2008)]. Here we show that the modification consists of two steps…