wave-functions

There are 1 repository under wave-functions topic.

yangwangmadrid / EzReson
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
resonance-theory bonding chemistry valence-bond lewis-structures mesomerism rumer kekule graph-theory aromaticity conjugated-compounds quantum-chemistry dft density-functional-theory wavefunction wave-functions delocalization molecular-orbital-theory
Language:Python 25
juRS
real-space / juRS
Real-space grid Density Functional Theory for large systems
density-functional-theory lattice cartesian grid equidistant kohn-sham wave-functions finite-difference high-order-methods eigenvalueproblems iterative-methods conjugate-gradient subspace single-particle projector-augmented-wave full-potential
Language:Fortran 5