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The Future of Quantum Chemistry

[University of California at Berkeley]


- Overview

Much quantum chemical research has focused on the electronic ground and excited states of individual atoms and molecules, as well as the study of reaction pathways and transition states that occur during chemical reactions. Spectral properties can also be predicted. Typically, such studies assume that the electron wavefunction is adiabatically parameterized by the nuclear position (ie, the Born-Oppenheimer approximation). A variety of methods are used, including semi-empirical methods, density functional theory, Hartree-Fock calculations, quantum Monte Carlo methods, and coupled clustering methods. 

Understanding electronic structure and molecular dynamics by developing computational solutions to the Schrodinger equation is a central goal of quantum chemistry. Advances in the field depend on overcoming several challenges, including the need to improve the accuracy of results for small-molecule systems, and to increase the size of macromolecules for which calculations can actually be performed, which is limited by scaling considerations—computing time as a power of atomic number increases with the increase. 



[More to come ...]



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