相关论文: FEAST fundamental framework for electronic structu…

Iterative multiscale methods for electronic structure calculations offer several advantages for large-scale problems. Here we examine a nonlinear full approximation scheme (FAS) multigrid method for solving fixed potential and…

An efficient contour integral technique to approximate a cluster of nonlinear eigenvalues of a polynomial eigenproblem, circumventing certain large inversions from a linearization, is presented. It is applied to the nonlinear eigenproblem…

This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin…

The MuST package is a computational software designed for ab initio electronic structure calculations for solids. The Locally Self-consistent Multiple Scattering (LSMS) method implemented in MuST allows to perform the electronic structure…

Rational filter functions can be used to improve convergence of contour-based eigensolvers, a popular family of algorithms for the solution of the interior eigenvalue problem. We present a framework for the optimization of rational filters…

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…

This paper presents a new major release of the program FIESTA (Feynman Integral Evaluation by a Sector decomposiTion Approach). The new release is mainly aimed at optimal performance at large scales when one is increasing the number of…

The FEAST eigensolver is extended to the computation of the singular triplets of a large matrix $A$ with the singular values in a given interval. The resulting FEAST SVDsolver is subspace iteration applied to an approximate spectral…

Eigenvalue problems have a distinctive forward-inverse structure and are fundamental to characterizing a system's thermal response, stability, and natural modes. Physics-Informed Neural Networks (PINNs) offer a mesh-free alternative for…

As a seemingly self-explanatory task, problem-solving has been a significant component of science and engineering. However, a general yet concrete formulation of problem-solving itself is missing. With the recent development of AI-based…

Foundation models achieve state-of-the-art performance across different tasks, but their size and computational demands raise concerns about accessibility and sustainability. Existing efficiency methods often require additional retraining…

We present an efficient and robust numerical algorithm for solving the two-dimensional linear elasticity problem that combines the Quantized Tensor Train format and a domain partitioning strategy. This approach makes it possible to solve…

We consider the numerical computation of resonances for metallic grating structures with dispersive media and small slit holes. The underlying eigenvalue problem is nonlinear and the mathematical model is multiscale due to the existence of…

We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…

Modern depth sensors can generate a huge number of 3D points in few seconds to be latter processed by Localization and Mapping algorithms. Ideally, these algorithms should handle efficiently large sizes of Point Clouds under the assumption…

We present a variational algorithm for fault tolerant quantum computing to solve a system of linear equations which directly maximises the parameters of the target fidelity. This so-called measurement test algorithm can be applied to any…

In this work we propose two new, closely related, efficient basis sets for the electronic structure problem. The basis sets are based on the Muffin Tin Orbital (MTO) idea that the eigenstates of the Khon Sham (KS) Hamiltonian may we be…

The paper proposes a method to obtain the optimal basis set for solving the self consistent field (SCF) equations for large atomic systems in order to calculate the energy barriers in tunneling structures, with higher accuracy and speed.…

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current…

We present a quantum synthesis algorithm designed to produce short circuits and to scale well in practice. The main contribution is a novel representation of circuits able to encode placement and topology using generic "gates", which allows…