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...

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...

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

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...

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

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)...

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...

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

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

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

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

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...

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

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...

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

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

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

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

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

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

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...

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...

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

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...

than Kohn–Sham density functional theory models, but it has the advantage of being fast, so that it can be applied to large systems. The Hohenberg–Kohn theorems...

Quantum chemistry composite methods (also referred to as thermochemical recipes) are computational chemistry methods that aim for high accuracy by combining...