Category
page 1Electronic structure methods
resonance
chemistry term; way of describing bonding in molecules or ions by the combination of several contributing structures into a resonance hybrid in valence bond theory
density functional theory
computational quantum mechanical modelling method to investigate the electronic structure
Hartree–Fock method
method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state
linear combination of atomic orbitals
technique in quantum chemistry
Variational method
Method for the determination of the approximate ground state of a quantum mechanical system.
mean field theory
approximation method where the behavior of a single particle can be treated assuming all other influences are averaged
Tight binding
model of electronic band structures of solids
electronic structure
state of motion of electrons in an electrostatic field created by stationary nuclei
pseudopotential
thumb|300px|Comparison of a wavefunction in the Coulomb potential of the nucleus (blue) to the one in the pseudopotential (red). The real and the pseudo wavefunction and potentials match above a certain cutoff radius r_c.
Coupled cluster
mathematical calculation method
quantum Monte Carlo
probabilistic algorithms to simulate quantum many-body systems
k·p perturbation theory
solid-state physics model
multi-configurational self-consistent field
method in quantum chemistry
dynamical mean field theory
method to determine the electronic structure of strongly correlated materials
Hartree equation
equation in solid state physics