Concept
electronic structure
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Symmetry-Driven Crystal Band Theory
1937 - 1948
In this era the dominant pattern united molecular electronic structure with solid‑state phenomena through symmetry principles and lattice‑based thinking. Researchers emphasized degeneracy, orbital structure, and the lattice potential as central to electronic spectra, and they developed practical methods for solving eigenfunctions in solids. The result is an emergent band‑centric perspective that blends analytic models with symmetry constraints to guide early quantum‑crystal research.
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Self-Consistent Field Era
1949 - 1965
Gaussian-Basis Self-Consistent Field
1966 - 1972
Practical First-Principles Electronic Structure
1973 - 1979
Kohn-Sham Density-Functional Theory
1980 - 1990
Pseudopotential-PAW Era
1991 - 1997
Transferable Ab Initio Potentials
1998 - 2004
Open-Source Ab Initio
2005 - 2010
Constrained Exchange-Correlation Paradigm
2011 - 2017
Scalable Electronic Structure Methods
2018 - 2024