2 papers
physics.chem-ph2008
Multiple Spawning with Optimal Basis Set Expansion
Sandy Yang, Joshua D. Coe, Benjamin Kaduk +1
The Full Multiple Spawning (FMS) method is designed to simulate quantum dynamics in the multi-state electronic problem. The FMS nuclear wavefunction is represented in a basis of co…
physics.chem-ph2005
Path-integral virial estimator for reaction rate calculation based on the quantum instanton approximation
Sandy Yang, Takeshi Yamamoto, William H. Miller
The quantum instanton approximation is a type of quantum transition state theory that calculates the chemical reaction rate using the reactive flux correlation function and its low…