TY - JOUR
AU - Dong, Haitao
AB - Better than a Fourier transform? More accurate and more flexible, principal component analysis is introduced as an alternative to Fourier transforming correlation functions to calculate condensed‐phase spectra (see picture). Analytical proof and numerical tests illustrate the potential of principal mode analysis for calculating optimal vibrational spectra from quantum‐mechanical/molecular‐mechanical trajectories. In principal, the method is also appropriate for calculating other spectra and for analyzing Monte Carlo simulations or experimental data.
TI - Optimal Spectrum Estimation in Statistical Mechanics
JO - ChemPhysChem
DO - 10.1002/cphc.200300750
DA - 2003-01-14
UR - https://www.deepdyve.com/lp/wiley/optimal-spectrum-estimation-in-statistical-mechanics-6LEaxOJTLk
SP - 1227
EP - 1230
VL - 4
IS - 11
DP - DeepDyve
ER -