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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 ...
A novel probabilistic numerical method for quantifying the uncertainty induced by the time integration of ordinary differential equations (ODEs) is introduced. Departing from the classical strategy to randomize ODE solvers by adding a random forcing term, ...
Choosing an appropriate representation of the molecular Hamiltonian is one of the challenges faced by simulations of the nonadiabatic quantum dynamics around a conical intersection. The adiabatic, exact quasidiabatic, and strictly diabatic representations ...
Laser based additive manufacturing allows to build a designed shape layer-by-layer, offering versatility and flexibility to many metallurgical sectors. The fast cooling rates and repeated heat cycles depending on the laser and scanning parameters are not e ...
We present a new algorithm for computing the quasi-stationary distribution of subcritical Galton-Watson branching processes. This algorithm is based on a particular discretization of a well-known functional equation that characterizes the quasi-stationary ...
The drainage area is an important, non-local property of a landscape, which controls surface and subsurface hydrological fluxes. Its role in numerous ecohydrological and geomorphological applications has given rise to several numerical methods for its comp ...
A central question in numerical homogenization of partial differential equations with multiscale coefficients is the accurate computation of effective quantities, such as the homogenized coefficients. Computing homogenized coefficients requires solving loc ...
In this thesis we consider inverse problems involving multiscale elliptic partial differential equations. The name multiscale indicates that these models are characterized by the presence of parameters which vary on different spatial scales (macroscopic, m ...
Geometric integrators of the Schrödinger equation conserve exactly many invariants of the exact solution. Among these integrators, the split-operator algorithm is explicit and easy to implement but, unfortunately, is restricted to systems whose Hamiltonian ...
One of the most accurate methods for solving the time-dependent Schrödinger equation uses a combination of the dynamic Fourier method with the split-operator algorithm on a tensor-product grid. To reduce the number of required grid points, we let the grid ...
