Related papers: Random Green's function method for large-scale ele…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…
An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…
In this paper, we present a spectral method based on Radial Basis Functions (RBFs) for numerically solving the fully nonlinear 1D Serre Green-Naghdi equations. The approximation uses an RBF discretization in space and finite differences in…
We propose an efficient procedure to obtain Green's functions by combining the shifted conjugate orthogonal conjugate gradient (shifted COCG) method with the nonequilibrium Green's function (NEGF) method based on a real-space…
We study estimates of the Green's function in $\mathbb{R}^d$ with $d \ge 2$, for the linear second order elliptic equation in divergence form with variable uniformly elliptic coefficients. In the case $d \ge 3$, we obtain estimates on the…
A parallel algorithm for the implementation of the recursive Green's function technique, which is extensively applied in the coherent scattering formalism, is developed. The algorithm performs a domain decomposition of the scattering region…
Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function…
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure require a precise knowledge of the self…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
We propose a computationally efficient alternative to generalized random forests (GRFs) for estimating heterogeneous effects in large dimensions. While GRFs rely on a gradient-based splitting criterion, which in large dimensions is…
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…
Recent research has shown the potential utility of Deep Gaussian Processes. These deep structures are probability distributions, designed through hierarchical construction, which are conditionally Gaussian. In this paper, the current…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…
Electronic structure calculations based on many-body perturbation theory (e.g. GW or the random-phase approximation (RPA)) require function evaluations in the complex time and frequency domain, for example inhomogeneous Fourier transforms…
In the paper a new method to solve the tree-dimensional reference interaction site model (3DRISM) integral equations is proposed. The algorithm uses the multi-grid technique which allows to decrease the computational expanses. 3DRISM…
The Green's function method is recognized to be a very powerful tool for modelling quantum transport in nanoscale electronic devices. As atomistic calculations are generally expensive, numerical methods and related algorithms have been…
Graphene and other nanostructures belong to the center of interest of today's physics research. The local density of states of the graphitic nanocone influenced by the spin-orbit interaction was calculated. Numerical calculations and the…