Related papers: Efficient temperature-dependent Green's function m…
We present and review an efficient method to calculate the retarded Green's function in multi-terminal nanostructures; which is needed in order to calculate the conductance through the system and the local particle densities within it. The…
The second-order Green's function method (GF2) was shown recently to be an accurate self-consistent approach for electronic structure of correlated systems since the self-energy accounts for both the weak and some of the strong correlation.…
Acoustic room modes and the Green's function mode expansion are well-known for rectangular rooms with perfectly reflecting walls. First-order approximations also exist for nearly rigid boundaries; however, current analytical methods fail to…
The high temperature expansion (HTE) of the specific heat of a spin system fails at low temperatures, even if it is combined with a Pad\'e approximation. On the other hand we often have information about the low temperature asymptotics…
Aims. We use Hermite splines to interpolate pressure and its derivatives simultaneously, thereby preserving mathematical relations between the derivatives. The method therefore guarantees that thermodynamic identities are obeyed even…
We develop a stochastic resolution of identity approach to the real-time second-order Green's function (real-time sRI-GF2) theory, extending our recent work for imaginary-time Matsubara Green's function {\em J. Chem. Phys.} {\bf 151},…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
The modified Poisson-Boltzmann (MPB) equations are often used to describe equilibrium particle distribution of ionic systems. In this paper, we propose a fast algorithm to solve MPB equations with the self Green's function as the self…
We derive equations of motion for Green's functions of the multi-orbital Anderson impurity model by differentiating symmetrically with respect to all time arguments. The resulting equations relate the one- and two-particle Green's function…
We present a high order numerical method for the solution of the Neumann Green's function in two dimensions. For a general closed planar curve, our computational method resolves both the interior and exterior Green's functions with the…
Computation of the Green's function is crucial to study the properties of quantum many-body systems such as strongly correlated systems. Although the high-precision calculation of the Green's function is a notoriously challenging task on…
Using a deterministic framework allows us to estimate a function with the purpose of interpolating data in spatial statistics. Radial basis functions are commonly used for scattered data interpolation in a d-dimensional space, however,…
We present an effective harmonic density interpolation method for the numerical evaluation of singular and nearly singular Laplace boundary integral operators and layer potentials in two and three spatial dimensions. The method relies on…
Dynamical quantum-cluster approaches, such as different cluster extensions of the dynamical mean-field theory (cluster DMFT) or the variational cluster approximation (VCA), combined with efficient cluster solvers, such as the quantum…
Simulations of finite temperature quantum systems provide imaginary frequency Green's functions that correspond one-to-one to experimentally measurable real-frequency spectral functions. However, due to the bad conditioning of the…
By introducing multipe-site correlation functions, we propose a hierarchical Green function approach, and apply it to study the characteristic properties of a 2D square lattice Hubbard model by solving the equation of motions of a…
In calculating Green functions for interacting quantum systems numerically one often has to resort to finite systems which introduces a finite size level spacing. In order to describe the limit of system size going to infinity correctly,…
The accurate determination of the electronic structure of strongly correlated materials using first principle methods is of paramount importance in condensed matter physics, computational chemistry, and material science. However, due to the…
We have developed a new method for evaluating the specific heat of lattice spin systems. It is based on the knowledge of high-temperature series expansions, the total entropy of the system and the low-temperature expected behavior of the…
Several widely used methods for the calculation of band structures and photo emission spectra, such as the GW approximation, rely on Many-Body Perturbation Theory. They can be obtained by iterating a set of functional differential equations…