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The ability to achieve ultra-strong coupling between light and matter promises to bring about new means to control material properties, new concepts for manipulating light at the atomic scale, and fundamentally new insights into quantum…
The implementation and validation of the adaptive buffered force QM/MM method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM functionality in each code, extending it to allow for…
Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM models do not provide sufficient accuracy but pure QM models are computationally prohibitive. Adaptive QM/MM coupling…
QM (quantum mechenics) and MM (molecular mechenics) coupling methods are widely used in simulations of crystalline defects. In this paper, we construct a residual based a posteriori error indicator for QM/MM coupling approximations. We…
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators.…
A Nitche's method is presented to couple different mechanical models. They include coupling of a solid and a beam and of a solid and a plate. Both conforming and non-conforming formulations are presented. In a non-conforming for- mulation,…
We derive a model problem for quasicontinuum approximations that allows a simple, yet insightful, analysis of the optimal-order convergence rate in the continuum limit for both the energy-based quasicontinuum approximation and the…
The paper presents error estimates within a unified abstract framework for the analysis of FEM for boundary value problems with linear diffusion-convection-reaction equations and boundary conditions of mixed type. Since neither conformity…
The linear and mode-coupled contributions to higher-order anisotropic flow are presented for Au+Au collisions at $\sqrt{s_{\mathrm{NN}}}$ = 27, 39, 54.4, and 200 GeV and compared to similar measurements for Pb+Pb collisions at the Large…
We introduce a shell-model theory that combines traditional spherical states, which yield a diagonal representation of the usual single-particle interaction, with collective configurations that track deformations, and test the validity of…
A new class of exclusion type processes acting in continuum with synchronous updating is introduced and studied. Ergodic averages of particle velocities are obtained and their connections to other statistical quantities, in particular to…
The increasing scale and nonlinearity of modern energy and power system problems pose significant challenges to classical numerical solvers. In parallel, advances in quantum and quantum-inspired hardware are expected to improve scalability…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
Higher-form symmetries are a valuable tool for classifying topological phases of matter. However, emergent higher-form symmetries in interacting many-body quantum systems are not typically exact due to the presence of topological defects.…
We provide a numerical validation method of blow-up solutions for finite dimensional vector fields admitting asymptotic quasi-homogeneity at infinity. Our methodology is based on quasi-homogeneous compactifications containing a new…
In plasma physics, a hybrid fluid-kinetic model is composed of a magnetohydrodynamics (MHD) part that describes a bulk fluid component and a Vlasov kinetic theory part that describes an energetic plasma component. While most hybrid models…
We investigate the potential of quasi-Newton methods in facilitating convergence of monolithic solution schemes for phase field fracture modelling. Several paradigmatic boundary value problems are addressed, spanning the fields of…
We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis, and apply it to molecular systems with Gaussian basis sets. QMC methods in general scale favorably with system…
We consider a (possibly) nonlinear interface problem in 2D and 3D, which is solved by use of various adaptive FEM-BEM coupling strategies, namely the Johnson-N\'ed\'elec coupling, the Bielak-MacCamy coupling, and Costabel's symmetric…
We prove long-time existence of solutions for the equations of atomistic elastodynamics on a bounded domain with time-dependent boundary values as well as their convergence to a solution of continuum nonlinear elastodynamics as the…