Polariton Effects in Molecular Crystals Studied by Classical and Quantum-Electrodynamic Approaches

Electrodynamic response and stability of molecular crystals

Bohdan Schatschneider,1 Jian-Jie Liang,2 Anthony M. Reilly,3 Noa Marom,4 Guo-Xu Zhang,3 and Alexandre Tkatchenko3,* 1The Pennsylvania State University, Fayette, The Eberly Campus, Lemont Furnace, Pennsylvania 15456, USA 2Accelrys Inc., 10188 Telesis Court, Suite 100, San Diego, California 92121, USA 3Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany 4Instit...

Mode anharmonicity in molecular crystals studied by piezomodulated Raman spectrosocpy.

Quantum - Classical Molecular Dynamics

We study time integration methods for equations of mixed quantum-classical molecular dynamics in which Newtonian equations of motion and Schrr odinger equations are nonlinearly coupled. Such systems exhibit diierent time scales in the classical and the quantum evolution, and the solutions are typically highly oscillatory. The numerical methods use the exponential of the quantum Hamiltonian whos...

Topological Phase Transition in a Molecular Hamiltonian with Symmetry and Pseudo-Symmetry, Studied through Quantum, Semi-Quantum and Classical Models

The redistribution of energy levels between energy bands is studied for a family of simple effective Hamiltonians depending on one control parameter and possessing axial symmetry and energy-reflection symmetry. Further study is made on the topological phase transition in the corresponding semi-quantum and completely classical models, and finally the joint spectrum of the two commuting observabl...

Multiple Time Scales in Classical and Quantum Classical Molecular Dynamics

The existence of multiple time scales in molecular dynamics poses interesting and challenging questions from an analytical as well as from a numerical point of view In this paper we consider simpli ed models with two essential time scales and describe how these two time scales inter act The discussion focuses on classical molecular dynamics CMD with fast bond stretching and bending modes and th...