Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field

Akimov and Prezhdo present an in-depth look at large-scale computations in chemistry. They focus on the basic grounds, including wave function theory and density functional theory, physically motivated approximations, including density-based methods and bond order method, and computationally motivat...

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Bibliographic Details
Published in:Chemical reviews 2015-06, Vol.115 (12), p.5797-5890
Main Authors: Akimov, Alexey V, Prezhdo, Oleg V
Format: Article
Language:English
Subjects:
Approximation
Bonding
Chemical bonds
Combinatorics
Computation
Computational mathematics
Density functional theory
Eigenvalues
Fragmentation
Grounds
Optimization
Quantum Theory
Wave functions
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Summary:Akimov and Prezhdo present an in-depth look at large-scale computations in chemistry. They focus on the basic grounds, including wave function theory and density functional theory, physically motivated approximations, including density-based methods and bond order method, and computationally motivated approximations, including fragmentation-based approaches and direct optimization methods.
ISSN:0009-2665
1520-6890
DOI:10.1021/cr500524c