Related papers: Ab initio dynamical vertex approximation
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
We formulate a general cluster Dual Fermion Approach to nonlocal correlations in crystals. The scheme allows the treatment of long-range correlations beyond cluster DMFT and nonlocal effects in realistic calculations of multiorbital…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
This research proposes a new method for approximating the solution of the inverse problem of finding a rational function that generates known local dynamics within distinct, disjoint closed balls in non-Archimedean fields. Although our…
Recent advances in many-body physics have made it possible to study correlated electron systems at the two-particle level. In Dynamical Mean-Field theory, it has been shown that the metal-insulator phase diagram is closely related to the…
A semi-analytical dynamical mean-field approximation (DMA) has been developed for large but finite $N$-unit active rotator (AR) networks subject to individual white noises. Assuming weak noises and the Gaussian distribution of state…
This work presents a highly optimized computational framework for the Discrete Dipole Approximation, a numerical method for calculating the optical properties associated with a target of arbitrary geometry that is widely used in…
The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…
Extensions of dynamical-mean-field-theory (DMFT) make use of quantum impurity models as non-perturbative and exactly solvable reference systems which are essential to treat the strong electronic correlations. Through the introduction of…
Separated graphs provide a powerful combinatorial tool for approximating dynamical systems. This paper details the explicit construction of Bratteli-like separated graphs -- a generalization of classical Bratteli diagrams -- that encode the…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…
The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe$_{1-x}$Co$_{x}$Si. Having compared different models we conclude…
The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ…
LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated…
An overarching question in strongly correlated electron systems is how the landscape of quantum phases emerges from electron correlations. The method of extended dynamical mean field theory (EDMFT) has been developed for clean lattice…
We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
We study partial supersymmetry breaking in effective $\mathcal{N}=2$ U$ \left( 1\right) ^{n}$ gauge theory coupled to complex hypermultiplets by using the method of \textrm{"{\small arXiv:1501.07842}" to which we refer to as ADFT method}.…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…