Efficient Computation of Heat Capacity

This lecture covers the efficient computation of heat capacity in metal organic frameworks using quantum classical methods. Advanced PIMD techniques beyond benchmarks are discussed, including second and fourth order splitting mappings. The lecture also explores the Suzuki-Chin PIMD method and its applications in studying MOF-5 selectivity for gases like CH4. The study of particle momentum distribution, open PIMD methods, and the case of water are also presented, highlighting the importance of accurate estimators and isotope fractionation ratios. The lecture concludes with insights on equilibrating densities in NPT ensembles and the need for experimental measurements to reconcile theory and experiments.