Related papers: MIKA: a multigrid-based program package for electr…
Perturbative methods are attractive to describe the electronic structure of molecular systems because of their low-computational cost and systematically improvable character. In this work, a two-step perturbative approach is introduced…
Multigrid methods are popular iterative methods for solving large-scale sparse systems of linear equations. We present a mixed precision formulation of the multigrid V-cycle with general assumptions on the finite precision errors coming…
Three complementary methods have been implemented in the code Denovo that accelerate neutral particle transport calculations with methods that use leadership-class computers fully and effectively: a multigroup block (MG) Krylov solver, a…
Recent demonstrations of superconducting quantum computers by Google and IBM and trapped-ion computers from IonQ fueled new research in quantum algorithms, compilation into quantum circuits, and empirical algorithmics. While online access…
We introduce a novel Unsmoothed Aggregation (UA) Algebraic Multigrid (AMG) method combined with Preconditioned Conjugate Gradient (PCG) to overcome the limitations of Extended Position-Based Dynamics (XPBD) in high-resolution and…
This paper presents a matrix-free multigrid method for solving the Stokes problem, discretized using $H^{\text{div}}$-conforming discontinuous Galerkin methods. We employ a Schur complement method combined with the fast diagonalization…
The design and benchmarking of quantum computer architectures traditionally rely on practical hardware restrictions, such as gate fidelities, control, and cooling. At the theoretical and software levels, numerous approaches have been…
We have studied the fragmentation of Li11+ clusters into the two experimentally observed products (Li9+,Li2) and (Li10+,Li) The ground state structures for the two fragmentation channels are found by Molecular Dynamics Simulated Annealing…
Algebraic Multigrid (AMG) methods are state-of-the-art algebraic solvers for partial differential equations. Still, their efficiency depends heavily on the choice of suitable parameters and/or ingredients. Paradigmatic examples include the…
We present a parallelized geometric multigrid (GMG) method, based on the cell-based Vanka smoother, for higher order space-time finite element methods (STFEM) to the incompressible Navier--Stokes equations. The STFEM is implemented as a…
During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA…
Due to its optimal complexity, the multigrid (MG) method is one of the most popular approaches for solving large-scale linear systems arising from the discretization of partial differential equations. However, the parallel implementation of…
We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger equation for the electronic ground state. The method combines optimization from variational Monte Carlo and propagation from auxiliary field quantum…
We present a geometric multigrid solver for the M1 model of radiative transfer without source terms. In radiative hydrodynamics applications, the radiative transfer needs to be solved implicitly because of the fast propagation speed of…
The problem of finding the solution of Partial Differential Equations (PDEs) plays a central role in modeling real world problems. Over the past years, Multigrid solvers have showed their robustness over other techniques, due to its high…
This work introduces a general framework for constructing high-order, linearly stable, partitioned solvers for multiphysics problems from a monolithic implicit-explicit Runge-Kutta (IMEX-RK) discretization of the semi-discrete equations.…
This paper presents the XAMG library for solving large sparse systems of linear algebraic equations with multiple right-hand side vectors. The library specializes but is not limited to the solution of linear systems obtained from the…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
Model calculations of nuclear properties are peformed using quantum computing algorithms on simulated and real quantum computers. The models are a realistic calculation of deuteron binding based on effective field theory, and a simplified…