Related papers: Parallel implementation of electronic structure ei…
In this work we present and evaluate an implementation of the purify-shift-and-project method [J. Chem. Phys. 128, 176101 (2008)] for linear scaling computation of multiple eigenvectors around the homo-lumo gap of the Fock/Kohn-Sham matrix.…
Simulation of the monodomain equation, crucial for modeling the heart's electrical activity, faces scalability limits when traditional numerical methods only parallelize in space. To optimize the use of large multi-processor computers by…
We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
We present an eigenspectrum partitioning scheme without inversion for the recently described real-space electronic transport code, TRANSEC. The primary advantage of TRANSEC is its highly parallel algorithm, which enables studying…
We present a novel technique by which highly-segmented electrostatic configurations can be solved. The Robin Hood method is a matrix-inversion algorithm optimized for solving high density boundary element method (BEM) problems. We…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
Partitioned methods allow one to build a simulation capability for coupled problems by reusing existing single-component codes. In so doing, partitioned methods can shorten code development and validation times for multiphysics and…
Performance evaluations on the deterministic algorithms for 6-D problems are rarely found in literatures except some recent advances in the Vlasov and Boltzmann community [Dimarco et al. (2018), Kormann et al. (2019)], due to the extremely…
We present an efficient solver for massively-parallel direct numerical simulations of incompressible turbulent flows. The method uses a second-order, finite-volume pressure-correction scheme, where the pressure Poisson equation is solved…
This paper formulates, analyzes, and demonstrates numerically a method for the partitioned solution of coupled interface problems involving combinations of projection-based reduced order models (ROM) and/or full order methods (FOMs). The…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…
We present a direct Poisson solver for massively parallel simulations on three-dimensional Cartesian grids with non-uniform spacing. The method uses a tensor-based formulation in which the operator is diagonalized numerically along two…
The Scaled Boundary Finite Element Method is a novel semi-analytical method jointly developed by Chongmin Song and John P Wolf to solve problems in elastodynamics and allied problems in civil engineering. This novel method has been recently…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
The parallel full approximation scheme in space and time (PFASST) is a parallel-in-time integrator that allows to integrate multiple time-steps simultaneously. It has been shown to extend scaling limits of spatial parallelization strategies…
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
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…
A central roadblock in the realization of variational quantum eigensolvers on quantum hardware is the high overhead associated with measurement repetitions, which hampers the computation of complex problems, such as the simulation of mid-…
The accuracy and stability of implicit CFD codes are frequently impaired by the decoupling between variables, which can ultimately lead to numerical divergence. Coupled solvers, which solve all the governing equations simultaneously, have…