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Spectral-Based Propagation Schemes For Time-Dependent Quantum Systems With Applications To Carbon Nanotubes, Eric Polizzi, Zuojing Chen
Spectral-Based Propagation Schemes For Time-Dependent Quantum Systems With Applications To Carbon Nanotubes, Eric Polizzi, Zuojing Chen
Eric Polizzi
Effective modeling and numerical spectral-based propagation schemes are proposed for addressing the challenges in time-dependent quantum simulations of systems ranging from atoms, molecules, and nanostructures to emerging nanoelectronic devices. While time-dependent Hamiltonian problems can be formally solved by propagating the solutions along tiny simulation time steps, a direct numerical treatment is often considered too computationally demanding. In this paper, however, we propose to go beyond these limitations by introducing high-performance numerical propagation schemes to compute the solution of the time-ordered evolution operator. In addition to the direct Hamiltonian diagonalizations that can be efficiently performed using the new eigenvalue solver FEAST, …