Related papers: Constructing approximate shell-model wavefunctions…
We propose a novel parallel numerical algorithm for calculating the smallest eigenvalues of highly ill-conditioned matrices. It is based on the {\it LDLT} decomposition and involves finding a $k \times k$ sub-matrix of the inverse of the…
The determination of the neutrino mass is an open issue in modern particle physics and astrophysics. The direct mass measurement is the only theory-unrelated experimental tool capable to probe such quantity. The HOLMES experiment aims to…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
The so-called matrix-element method (MEM) has long been used successfully as a classification tool in particle physics searches. In the presence of invisible final state particles, the traditional MEM typically assigns probabilities to an…
We consider computing the $k$-th eigenvalue and its corresponding eigenvector of a generalized Hermitian eigenvalue problem of $n\times n$ large sparse matrices. In electronic structure calculations, several properties of materials, such as…
Evolutionary computing (EC) has proven to be effective in solving complex optimization and robotics problems. Unfortunately, typical Evolutionary Algorithms (EAs) are constrained by the computational capacity available to researchers. More…
In this work we introduce an Autoencoder for molecular conformations. Our proposed model converts the discrete spatial arrangements of atoms in a given molecular graph (conformation) into and from a continuous fixed-sized latent…
We present a method of filter diagonalization for shell-model calculations. This method is based on the Sakurai and Sugiura (SS) method, but extended with help of the shifted complex orthogonal conjugate gradient (COCG) method. A salient…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
Volume-preserving hyperelastic materials are widely used to model near-incompressible materials such as rubber and soft tissues. However, the numerical simulation of volume-preserving hyperelastic materials is notoriously challenging within…
We present the Continuous Empirical Cubature Method (CECM), a novel algorithm for empirically devising efficient integration rules. The CECM aims to improve existing cubature methods by producing rules that are close to the optimal,…
To analyze the topological properties of the given discrete data, one needs to consider a continuous transform called filtration. Persistent homology serves as a tool to track changes of homology in the filtration. The outcome of the…
We present numerical upscaling techniques for a class of linear second-order self-adjoint elliptic partial differential operators (or their high-resolution finite element discretization). As prototypes for the application of our theory we…
To achieve reliable mining results for massive vessel trajectories, one of the most important challenges is how to efficiently compute the similarities between different vessel trajectories. The computation of vessel trajectory similarity…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
We suggest that low-lying eigenvalues of realistic quantum many-body hamiltonians, given, as in the nuclear shell model, by large matrices, can be calculated, instead of the full diagonalization, by the diagonalization of small truncated…
We present a novel class of methods to compute functions of matrices or their action on vectors that are suitable for parallel programming. Solving appropriate simple linear systems of equations in parallel (or computing the inverse of…
The feasibility of shell-model calculations is radically extended by the Quantum Monte Carlo Diagonalization method with various essential improvements. The major improvements are made in the sampling for the generation of shell-model basis…
Due to critical environmental and technological issues, there is a pressing need to switch from current refrigeration methods based on compression of gases to novel solid-state cooling technologies. Solid-state cooling is based on the…
We review a recent approach for the simulation of many-body interacting systems based on an efficient generalization of the Lanczos method for Quantum Monte Carlo simulations. This technique allows to perform systematic corrections to a…