Related papers: Modification of coupled integral equations method …
We present the Finite Element Method (FEM) for the numerical solution of the multidimensional coefficient inverse problem (MCIP) in two dimensions. This method is used for explicit reconstruction of the coefficient in the hyperbolic…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
In this paper, we develop an iterative scheme to construct multiscale basis functions within the framework of the Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM) for the mixed formulation. The…
We discuss diagrammatic modifications to the coupled cluster doubles (CCD) equations, wherein different groups of terms out of rings, ladders, crossed-rings and mosaics can be removed to form approximations to the coupled cluster method, of…
Simulations of large-scale dynamical systems require expensive computations. Low-dimensional parametrization of high-dimensional states such as Proper Orthogonal Decomposition (POD) can be a solution to lessen the burdens by providing a…
We describe a new electrostatic Particle-In-Cell (PIC) code in curvilinear geometry called Curvilinear PIC (CPIC). The code models the microscopic (kinetic) evolution of a plasma with the PIC method, coupled with an adaptive computational…
The quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real space and it is confined only to the purely electronic systems…
The AmpRed package has been updated with an improved method for analytic continuation of complex integrals. Compared to the previous version, the new implementation significantly enhances computational efficiency for evaluating complex…
This work presents a novel three-dimensional Crack Element Method (CEM) designed to model transient dynamic crack propagation in quasi-brittle materials efficiently. CEM introduces an advanced element-splitting algorithm that enables…
In this paper, we develop a shape optimization-based algorithm for the electrical impedance tomography (EIT) problem of determining a piecewise constant conductivity on a polygonal partition from boundary measurements. The key tool is to…
Transformations of covariates are widely used in applied statistics to improve interpretability and to satisfy assumptions required for valid inference. More broadly, feature engineering encompasses a wider set of practices aimed at…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
The generic matrix multiply (GEMM) function is the core element of high-performance linear algebra libraries used in many computationally-demanding digital signal processing (DSP) systems. We propose an acceleration technique for GEMM based…
Cryo-electron microscopy (cryo-EM) is an imaging modality that provides unique insights into the dynamics of proteins and other building blocks of life. The algorithmic challenge of jointly estimating the poses, 3D structure, and…
A new algorithm for calculating intermolecular pair forces in Molecular Dynamics (MD) simulations on a distributed parallel computer is presented. The Arbitrary Interacting Cells Algorithm (AICA) is designed to operate on geometrical…
Controlling waves by actively changing the material parameters of a medium enables the development of new acoustic and electrical devices. Modulating the material breaks classical properties like reciprocity and the conservation of energy,…
While doing electromagnetic analysis using FEM (Finite element method), if we can implement the underlying symmetric nature of the problem, there will be significant reduction in the computational cost. Symmetric nature of the problem can…
To directly simulate rare events using atomistic molecular dynamics is a significant challenge in computational biophysics. Well-established enhanced-sampling techniques do exist to obtain the thermodynamic functions for such systems. But…
Resolving the structural variability of proteins is often key to understanding the structure-function relationship of those macromolecular machines. Single particle analysis using Cryogenic electron microscopy (CryoEM), combined with…
A novel multi-scale finite element formulation for contact mechanics between nominally smooth but microscopically rough surfaces is herein proposed. The approach integrates the interface finite element method (FEM) for modelling interface…