The Korringa–Kohn–Rostoker (KKR) method is used to calculate the electronic band structure of periodic solids. In the derivation of the method using multiple...

on a firm theoretical footing by Walter Kohn and Pierre Hohenberg in the framework of the two Hohenberg–Kohn theorems (HK). The original HK theorems held...

implementation was suggested by Korringa, Kohn and Rostocker, and is often referred to as the Korringa–Kohn–Rostoker method. The most important features...

code KKR Kir-Balar language, an Afro-Asiatic language Korringa–Kohn–Rostoker method, a method used in electronic band structure calculations All pages...

Runge–Gross (RG) theorem (1984) – the time-dependent analogue of the Hohenberg–Kohn (HK) theorem (1964). The RG theorem shows that, for a given initial wavefunction...

In chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It...

along with molecular orbital (MO) theory, that were developed to use the methods of quantum mechanics to explain chemical bonding. It focuses on how the...

plasma-based fusion accelerators. The Korringa–Kohn–Rostoker method, a theory in solid-state physics, is named after him. Rostoker studied at the University of...

by the Korringa-Kohn-Rostoker Method". Physical Review. 161 (3): 656–664. Bibcode:1967PhRv..161..656F. doi:10.1103/PhysRev.161.656. J. Korringa (1958)...

Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical...

In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy...

model Tight binding Muffin-tin approximation k·p perturbation theory Empty lattice approximation GW approximation Korringa–Kohn–Rostoker method v t e...

chemistry post-Hartree–Fock ab initio methods in the field of computational chemistry. It improves on the Hartree–Fock method by adding electron correlation...

Quantum Monte Carlo encompasses a large family of computational methods whose common aim is the study of complex quantum systems. One of the major goals...

Görling–Levy perturbation theory (GLPT) in Kohn–Sham (KS) density functional theory (DFT) is the analogue to what Møller–Plesset perturbation theory (MPPT)...

post–Hartree–Fock (post-HF) methods are the set of methods developed to improve on the Hartree–Fock (HF), or self-consistent field (SCF), method. They add electron...

methods PySCF QuantumATK - LCAO and PW methods. Quantum ESPRESSO - Wannier-function pseudopotential method Questaal - Full Potential (FP-LMTO) method...

The optimized effective potential method (OEP) in Kohn-Sham (KS) density functional theory (DFT) is a method to determine the potentials as functional...

model, as well as other orbital-free density functionals, is circumvented in Kohn–Sham density functional theory with a fictitious system of non-interacting...

accurate calculations for small to medium-sized molecules use this method. The method was initially developed by Fritz Coester and Hermann Kümmel in the...

Walter Kohn and Norman Rostoker derived this same theory using the Kohn variational method. It is called the Korringa–Kohn–Rostoker method (KKR method) for...

Green's function methods. One application is found in the variational theory developed by Jan Korringa (1947) and by Walter Kohn and N. Rostoker (1954) referred...

k·p method. This theory has been applied specifically in the framework of the Luttinger–Kohn model (after Joaquin Mazdak Luttinger and Walter Kohn), and...

The linearized augmented-plane-wave method (LAPW) is an implementation of Kohn-Sham density functional theory (DFT) adapted to periodic materials. It typically...

Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules...

Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer...

located at each atomic site. The method is closely related to the LCAO method (linear combination of atomic orbitals method) used in chemistry. Tight-binding...

{T}}|{\tilde {\Psi }}\rangle } Note that the "all-electron" wavefunction is a Kohn–Sham single particle wavefunction, and should not be confused with the many-body...

band structure can easily be approximated in most regions by perturbation methods. In theory the lattice is infinitely large, so a weak periodic scattering...

economy, with programs for the Hartree–Fock or post-Hartree-Fock methods. The latter methods dominated quantum chemistry from the advent of digital computers...