Ab Initio Quantum Simulation in Solid State Chemistry

Ab Initio Quantum Simulation in Solid State Chemistry 

Roberto Orlando/ Carla Roetti/ and Victor R. Saunders  

Dipartimento di Chimica IFM, Universitd di Torino, Via Giuria 5, 1-10125 Torino, Italy 

Molecular quantum chemistry and quantum mechanical simulation of solids have followed substantially independent paths and strategies for many years, with almost no reciprocal influence. In the implementation of computational schemes and formalisms, they started from different elementary models either the hydrogen or helium atom like, for example, the parameterization of a correlation functional based on accurate He atom calculations by Colle and Salvetti, or the electron gas, which is the reference system of the local density approximation (LDA) to density functional theory (DFT). Moreover, if we compare the simplest real crystals, like lithium metal or sodium chloride, with the smallest molecule, H2, the much greater complexity of the solid system is 

Reviews in Computational Chemistry, Volume 21 edited by Kenny B. Lipkowitz, Raima Latter, and Thomas R. Cundari Copyright 2005 Wiley-VCH, John Wiley Sons, Inc. 

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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... 

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

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