相关论文: Orthogonal Polynomial Representation of Imaginary-…

Particular solutions of the Poisson equation can be constructed via Newtonian potentials, integrals involving the corresponding Green's function which in two-dimensions has a logarithmic singularity. The singularity represents a significant…

The Bayesian reconstruction entropy is considered an alternative to the Shannon-Jaynes entropy, as it does not exhibit the asymptotic flatness characteristic of the Shannon-Jaynes entropy and obeys the scale invariance. It is commonly…

Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…

We show that Green function methods can be straightforwardly applied to nonlinear equations appearing as the leading order of a short time expansion. Higher order corrections can be then computed giving a satisfactory agreement with…

We discuss the recently developed bosonic dynamical mean-field (B-DMFT) framework, which maps a bosonic lattice model onto the selfconsistent solution of a bosonic impurity model with coupling to a reservoir of normal and condensed bosons.…

We consider the Green's functions associated to a scalar field propagating on a curved, ultra-static background, in the presence of modified dispersion relations. The usual proper-time deWitt-Schwinger procedure to obtain a series…

Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short…

A classical problem of free-space Green's function $G_{0\Lambda}$ representations of the Helmholtz equation is studied in various quasi-periodic cases, i.e., when an underlying periodicity is imposed in less dimensions than is the dimension…

We propose to calculate spectral functions of quantum impurity models using the Time Evolving Block Decimation (TEBD) for Matrix Product States. The resolution of the spectral function is improved by a so-called linear prediction approach.…

The problem of the fictitious frequency spectrum resulting from numerical implementations of the boundary element method for the exterior Helmholtz problem is revisited. When the ordinary 3D free space Green's function is replaced by a…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

We introduce an $O(M)$ algorithm for evaluating the azimuthal Fourier modes $G_{k,m}$, $m = 0, 1, ..., M$, of the three-dimensional Helmholtz Green's function with real wavenumber $k$, together with all their first- and second-order…

We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…

Machine learning opens new avenues for modelling correlated materials. Quantum embedding approaches, such as the dynamical mean-field theory (DMFT), provide corrections to first-principles calculations for strongly correlated materials,…

We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics…

We have studied possible applications of a particular pseudo-differential algebra in singular analysis for the construction of fundamental solutions and Green's functions of a certain class of elliptic partial differential operators. The…

The exact reduced density-matrix functional is derived from the Luttinger-Ward functional of the single-particle Green's function. Thereby, a formal link is provided between diagrammatic many-body approaches using Green's functions on the…

We implement the numerical method of summing Green function diagrams on the Matsubara frequency axis for the fluctuation exchange (FLEX) approximation. Our method has previously been applied to the attractive Hubbard model for low density.…

An impurity solver for the dynamical mean field (DMFT) study of the Mott insulators is proposed, which is based on the second order perturbation of the hybridization function. After carefully benchmarking it with Quantum Monte Carlo results…

We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functionals, which avoids the compounding of errors of Kohn-Sham…