Related papers: Parallel implementation of electronic structure ei…
We present a new parallel spectral element solver, FNPF-SEM, for simulating linear and fully nonlinear potential flow-based water waves and their interaction with offshore structures. The tool is designed as a general-purpose wave model for…
In this work we develop a simple equivalent circuit model (ECM) that predicts the spectral response of a lumped-element loaded single patterned layer reflective metasurface. The proposed ECM maintains accuracy across varying design…
Such problems as computation of spectra of spin chains and vibrational spectra of molecules can be written as high-dimensional eigenvalue problems, i.e., when the eigenvector can be naturally represented as a multidimensional tensor. Tensor…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
Finite element method applications are a common approach to simulate a handful of phenomena but can take a lot of computing power, causing elevated waiting time to produce precise results. The radiofrequency ablation finite element method…
We propose a new method to solve the eigen-value problem with a two-center single-particle potential. This method combines the usual matrix diagonalization with the method of separable representation of a two-center potential, that is, an…
We present a new method for computing the lowest few eigenvalues and the corresponding eigenvectors of a nuclear many-body Hamiltonian represented in a truncated configuration interaction subspace, i.e., the no-core shell model (NCSM). The…
We propose a hybrid quantum-classical eigensolver to address the computational challenges of simulating strongly correlated quantum many-body systems, where the exponential growth of the Hilbert space and extensive entanglement render…
A new method of solution to the local spin density approximation to the electronic Schr\"{o}dinger equation is presented. The method is based on an efficient, parallel, adaptive multigrid eigenvalue solver. It is shown that adaptivity is…
We present a parallel computation scheme based on the Arnoldi algorithm for exact diagonalization of quantum-electron models. It contains a selective data transferring method and distributed storage format for efficient computing of the…
Electromagnetic computations, where the wavelength is small in relation to the geometry of interest, become computationally demanding. In order to manage computations for realistic problems like electromagnetic scattering from aircraft, the…
The Bethe-Salpeter eigenvalue problem is a dense structured eigenvalue problem arising from discretized Bethe-Salpeter equation in the context of computing exciton energies and states. A computational challenge is that at least half of the…
This paper presents an efficient Krylov subspace iterative solver for the three-dimensional (3D) Helmholtz equation with non-constant coefficients and absorbing boundary conditions, combining high-resolution compact schemes with low-order…
We present algorithms to solve coupled systems of linear differential equations, arising in the calculation of massive Feynman diagrams with local operator insertions at 3-loop order, which do {\it not} request special choices of bases.…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
High-dimensional partial-differential equations (PDEs) arise in a number of fields of science and engineering, where they are used to describe the evolution of joint probability functions. Their examples include the Boltzmann and…
We develop an algorithm to solve tridiagonal systems of linear equations, which appear in implicit finite-difference schemes of partial differential equations (PDEs), being the time-dependent Schr\"{o}dinger equation (TDSE) an ideal…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
We propose a natural application of Quantum Linear Systems Problem (QLSP) solvers such as the HHL algorithm to efficiently prepare highly excited interior eigenstates of physical Hamiltonians in a variational and targeted manner. This is…
Important computational physics problems are often large-scale in nature, and it is highly desirable to have robust and high performing computational frameworks that can quickly address these problems. However, it is no trivial task to…