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Diffusion Monte Carlo (DMC) simulations for fermions are becoming the standard to provide high quality reference data in systems that are too large to be investigated via quantum chemical approaches. DMC with the fixed-node approximation…
Representing spectral densities, real-frequency, and real-time Green's functions of continuous systems by a small discrete set of complex poles is an ubiquitous problem in condensed matter physics, with applications ranging from quantum…
Efficient Green's function evaluation in layered media is a holy-grail of wave theory in general and for electromagnetics in particular. While there is a very large amount of knowledge in this context with vast literature, there are yet…
In this paper, we show that a system of localized particles, satisfying the Fermi statistics and subject to finite-range interactions, can be exactly solved in any dimension. In fact, in this case it is always possible to find a finite…
Flow matching (FM) is increasingly used in scientific domains for time series generation and forecasting, where data often arise from underlying dynamical systems. However, it is not well-understood whether it learns transferable dynamical…
Fast multipole methods (FMM) on distributed mem- ory have traditionally used a bulk-synchronous model of com- municating the local essential tree (LET) and overlapping it with computation of the local data. This could be perceived as an…
Novel exact solutions of one-dimensional transient dynamic piezoelectric problems for thickness polarized layers and disks, or length polarized rods, are obtained. The solutions are obtained using a time domain Green's function method that…
We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that…
Let $1\leq m\leq n$ be two fixed integers. Let $\Omega \Subset \mathbb C^n$ be a bounded $m$-hyperconvex domain and $\mathcal A \subset \Omega \times ]0,+ \infty[$ a finite set of weighted poles. We define and study properties of the…
We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point of our formulation is the grand potential $\Omega…
A new method is presented for solving Poisson's equation inside an open-ended rectangular pipe. The method uses Fast Fourier Transforms (FFTs) to perform mixed convolutions and correlations of the charge density with the Green function.…
In theory, boundary and initial conditions are important for the wellposedness of partial differential equations (PDEs). Numerically, these conditions can be enforced exactly in classical numerical methods, such as finite difference method…
Radiative corrections to an atom are calculated near a half-space that has arbitrarily-shaped small depositions upon its surface. The method is based on calculation of the classical Green's function of the macroscopic Maxwell equations near…
We propose an efficient analytical representation of the frequency-dependent $GW$ self-energy $\Sigma$ via a multipole approximation (MPA-$\Sigma$). The multipole-Pad\'e model for the self-energy is interpolated from a small set of…
In this work, the first initial-boundary value problem for a sub-diffusion equation involving the regularized Prabhakar fractional derivative is studied. The problem is solved by reducing it to two initial-boundary value problems using the…
We present tests of comparison between our versions of the Fast Multipole Algorithm (FMA) and ``classic'' tree-code to evaluate gravitational forces in particle systems. We have optimized the Greengard's original version of FMA allowing for…
This paper presents the first parallel implementation of the novel "Interpolated Factored Green Function" (IFGF) method introduced recently for the accelerated evaluation of discrete integral operators arising in wave scattering and other…
Spectroscopic and optical properties of nanosystems and point defects are discussed within the framework of Green's function methods. We use an approach based on evaluating the self-energy in the so-called GW approximation and solving the…
The meshless/meshfree radial basis function (RBF) method is a powerful technique for interpolating scattered data. But, solving large RBF interpolation problems without fast summation methods is computationally expensive. For RBF…
One of the oldest and most studied subject in scientific computing is algorithms for solving partial differential equations (PDEs). A long list of numerical methods have been proposed and successfully used for various applications. In…