Related papers: Large scale GW calculations
We present a new class of particle methods with deformable shapes that converge in the uniform norm without requiring remappings, extended overlapping or vanishing moments for the particles. The crux of the method is to use polynomial…
Large displacement optical flow is an integral part of many computer vision tasks. Variational optical flow techniques based on a coarse-to-fine scheme interpolate sparse matches and locally optimize an energy model conditioned on colour,…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
We use an "equation-free", coarse-grained computational approach to accelerate molecular dynamics-based computations of demixing (segregation) of dissimilar particles subject to an upward gas flow (gas-fluidized beds). We explore the…
Algorithms are developed for calculating dealiased linear convolution sums without the expense of conventional zero-padding or phase-shift techniques. For one-dimensional in-place convolutions, the memory requirements are identical with the…
The Green's function Monte Carlo (GFMC) method provides accurate solutions to the nuclear many-body problem and predicts properties of light nuclei starting from realistic two- and three-body interactions. Controlling the GFMC fermion-sign…
We introduce a novel construction of a contour deformation within the framework of Loop-Tree Duality for the numerical computation of loop integrals featuring threshold singularities in momentum space. The functional form of our contour…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the GW approximation within the non-equilibrium Keldysh formalism. We restrict the GW self-energy to the central…
The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods are widely used to compute ionization…
The infrared regime of fermionic Green and vertex functions is studied analytically within a geometric approach which simulates soft interactions by an {\it effective} theory of contours. Expanding the particle path integral in terms of…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…
The entropy computation of Gaussian mixture distributions with a large number of components has a prohibitive computational complexity. In this paper, we propose a novel approach exploiting the sphere decoding concept to bound and…
Development of experimental techniques at nanoscale resulted in ability to perform spectroscopic measurements on single-molecule current carrying junctions. These experiments are natural meeting point for research fields of optical…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
Mathematical methods of step-by-step and combined shifts are proposed for experimental data processing to reconstruct the measuring system impulse response distorted by shift-invariant blur. Proposed methods base on direct non-blind…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
A set of arbitrarily high-order WENO schemes for reconstructions on nonuniform grids is presented. These non-linear interpolation methods use simple smoothness indicators with a linear cost with respect to the order, making them easy to…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
We report on the GPU port of the Abinit high-performance simulation code for plane-wave DFT calculations. Large-scale electronic structure calculations require computing the electronic wave function by solving the Kohn-Sham equations…