Related papers: Real-Space Adaptive-Coordinate Electronic Structur…
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…
We describe and implement an adaptive particle-mesh algorithm to solve the Poisson equation for grid-based hydrodynamics codes with nested grids. The algorithm is implemented and extensively tested within the astrophysical code Enzo against…
Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…
Fully adaptive computations of the resistive magnetohydrodynamic (MHD) equations are presented in two and three space dimensions using a finite volume discretization on locally refined dyadic grids. Divergence cleaning is used to control…
The numerical solution of high dimensional Vlasov equation is usually performed by particle-in-cell (PIC) methods. However, due to the well-known numerical noise, it is challenging to use PIC methods to get a precise description of the…
A gradient-based method for shape optimization problems constrained by the acoustic wave equation is presented. The method makes use of high-order accurate finite differences with summation-by-parts properties on multiblock curvilinear…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
We introduce Coordinate Condensation, a variant of coordinate descent that accelerates physics-based simulation by augmenting local coordinate updates with a Schur-complement-based subspace correction. Recent work by Lan et al. 2025 (JGS2)…
Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically…
Resolving numerically Vlasov-Poisson equations for initially cold systems can be reduced to following the evolution of a three-dimensional sheet evolving in six-dimensional phase-space. We describe a public parallel numerical algorithm…
Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial…
In this paper, a novel $h$-adaptive isogeometric solver utilizing high-order hierarchical splines is proposed to solve the all-electron Kohn--Sham equation. In virtue of the smooth nature of Kohn--Sham wavefunctions across the domain,…
Complex eigenvalues, resonances, play an important role in large variety of fields in physics and chemistry. For example, in cold molecular collision experiments and electron scattering experiments, autoionizing and pre-dissociative…
Self-consistent multi-particle simulation plays an important role in studying beam-beam effects and space charge effects in high-intensity beams. The Poisson equation has to be solved at each time-step based on the particle density…
We introduce a new method for representing the low energy subspace of a bosonic field theory on the qubit space of digital quantum computers. This discretization leads to an exponentially precise description of the subspace of the…
Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we present a new scheme formulated in terms of a global…
We introduce generalised finite difference methods for solving fully nonlinear elliptic partial differential equations. Methods are based on piecewise Cartesian meshes augmented by additional points along the boundary. This allows for…
We present an adaptive multiresolution method for the numerical simulation of ideal magnetohydrodynamics in two space dimensions. The discretization uses a finite volume scheme based on a Cartesian mesh and an explicit compact Rung-Kutta…
The self-consistent quantum-electrostatic (also known as Poisson-Schr\"odinger) problem is notoriously difficult in situations where the density of states varies rapidly with energy. At low temperatures, these fluctuations make the problem…
We employ quantum variational methods to investigate a single-site interacting fermion-boson system -- an example of a minimal supersymmetric model that can exhibit spontaneous supersymmetry breaking. Our study addresses the challenges…