Quantum ab initio simulations

Roberto Dovesi, Bartolomeo Civalleri, Roberto Orlando, Carla Roetti and Victor R. Saunders, Ab Initio Quantum Simulation in Solid State Chemistry. 

Dovesi R, Civalleri B, Orlando R, Roetti C, Saunders VR (2005) Ab initio quantum simulation in solid state chemistry. In Lipkowitz KB, Larter R, Cundari TR (eds) Reviews in computational chemistry, vol 21, chap 1. Wiley-VCH, Weinheim... 

In addition to ab initio quantum simulations of the experimental femtosecond and picosecond pump-probe spectra, traditional continuous-wave (CW) spectra could also be simulated using the time-dependent approach to absorption spectroscopy [13]. The results show that femtosecond/picosecond versus CW spectroscopy is complementary in the present case, the radial and angular pseudorotation and the symmetric stretch are observed, and simulated with preferential sensitivity using CW picosecond, and femtosecond spectroscopy, respectively. 

Dovesi, R., Civalleri, B., Orlando, R., Roetti, C., Saunders, V. R., Ab initio quantum simulations in solid state chemistry, Rev. Comput. Chem. 2005,... 

Ab Initio Quantum Simulation in Solid State Chemistry... 

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