Related papers: Adaptive Density-Guided Approach to Double Increme…
We present a combination of the incremental expansion of potential energy surfaces (PESs), known as n-mode expansion, with the incremental evaluation of the electronic energy in a many-body approach. The application of semi-local…
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…
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…
We present a new program implementation of the gaussian process regression adaptive density-guided approach [J. Chem. Phys. 153 (2020) 064105] in the MidasCpp program. A number of technical and methodological improvements made allowed us to…
We present a generalized algorithm based on a spherical harmonics expansion method for efficient computation of the three-dimensional gravitational potential on a multi-patch grid in spherical geometry. Instead of solving for the…
We study dendritic microstructure evolution using an adaptive grid, finite element method applied to a phase-field model. The computational complexity of our algorithm, per unit time, scales linearly with system size, rather than the…
The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In…
The complex absorbing potential (CAP) technique is one of the commonly used Non-Hermitian quantum mechanics approaches for characterizing electronic resonances. CAP combined with various electronic structure methods has shown promising…
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…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…
We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…
We present a simple and efficient technique in ab initio electronic-structure calculation utilizing real-space double-grid with a high density of grid points in the vicinity of nuclei. This technique promises to greatly reduce the overhead…
The speed of sound in two-phase pipe flow systems is often several orders of magnitude greater than the travelling speed of hydraulic information (volume fractions.) Dynamically simulating such flows requires resolution of acoustic and…
This paper introduces a novel approach to algebraic multigrid methods for large systems of linear equations coming from finite element discretizations of certain elliptic second order partial differential equations. Based on a discrete…
In this paper, we present an efficient adaptive multigrid strategy for the geometry optimization of large-scale three dimensional molecular mechanics. The resulting method can achieve significantly reduced complexity by exploiting the…
Reconfigurable intelligent surface (RIS) as an emerging cost-effective technology can enhance the spectrum- and energy-efficiency of wireless networks. In this paper, we consider an RIS-aided green edge inference system, where the inference…
In this paper we present a mixed projection- and density-based topology optimization approach. The aim is to combine the benefits of both parametrizations: the explicit geometric representation provides specific controls on certain design…
We propose a simple and efficient one-way multigrid method for self-consistent electronic structure calculations based on iterative diagonalization. Total energy calculations are performed on several different levels of grids starting from…
Given a designer created free-form surface in 3d space, our method computes a grid composed of elastic elements which are completely planar and straight. Only by fixing the ends of the planar elements to appropriate locations, the 2d grid…
This paper presents a data-driven, distributionally robust chance-constrained optimization method for estimating the real and reactive power controllability of aggregated distributed energy resources (DER). At the DER-level, a…