Exact nonadiabatic quantum evolution preserves many geometric properties of the molecular Hilbert space. In the first paper of this series ["Paper I," S. Choi and J. Vaníček, J. Chem. Phys. 150, 204112 (2019)], we presented numerical integrators of arbitra ...
The contact of solids with rough surfaces plays a fundamental role in physical phenomena such as friction, wear, sealing, and thermal transfer. However, its simulation is a challenging problem due to surface asperities covering a wide range of length-scale ...
In this work, we focus on the Dynamical Low Rank (DLR) approximation of PDEs equations with random parameters. This can be interpreted as a reduced basis method, where the approximate solution is expanded in separable form over a set of few deterministic b ...
While reduced-order models (ROMs) are popular for approximately solving large systems of differential equations, the stability of reduced models over long-time integration remains an open question. We present a greedy approach for ROM generation of paramet ...
Computational micromechanics and homogenization require the solution of the mechanical equilibrium of a periodic cell that comprises a (generally complex) microstructure. Techniques that apply the Fast Fourier Transform have attracted much attention as the ...
Understanding the elementary steps involved in a chemical reaction forms the cornerstone of physical chemistry research. One way to deepen this understanding is by studying chemical and physical processes using linear and nonlinear spectroscopic techniques ...
This paper proposes an approach for high-order time integration within a multi-domain setting for time- fractional differential equations. Since the kernel is singular or nearly singular, two main difficulties arise after the domain decomposition: how to p ...
The fractional Laplacian operator (−∆)s on a bounded domain Ω can be realized as a Dirichlet-to-Neumann map for a degenerate elliptic equation posed in the semi-infinite cylinder Ω × (0,∞). In fact, the Neumann trace on Ω involves a Muckenhoupt weight that ...
