calculations. It is a generalization of the pseudopotential and linear augmented-plane-wave methods, and allows for density functional theory calculations to...

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

physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body...

parametrize the method. These methods exist for the calculation of electronically excited states of polyenes, both cyclic and linear. These methods, such as...

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...

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

material. In this model, the electronic states resemble free electron plane waves, and are only slightly perturbed by the crystal lattice. This model explains...

the local density approximations are still commonly used along with plane-wave basis sets, as an electron-gas approach is more appropriate for electrons...

the properties of localized basis sets and plane-wave approaches is achieved by linearized augmented-plane-wave (LAPW) basis sets. These are based on a partitioning...

quantum chemistry. In the LCAO method, each molecule has a set of molecular orbitals. It is assumed that the molecular orbital wave function ψj can be written...

the linear response of the system. This is a great advantage as, to first order, the variation of the system will depend only on the ground-state wave-function...

full-potential (linearized) augmented plane-wave (FP-LAPW) method FHI-aims - numeric atom-centered orbitals method Fiesta - Gaussian all-electron method GAP - an...

{\displaystyle |\Phi _{0}\rangle } , produces a linear combination of excited determinants from the reference wave function (see section below for greater detail)...

theory (DFT) in terms of the all-electron full-potential linearized augmented-plane-wave method. With this, it is a realization of one of the most precise...

proposed by John C. Slater. Augmented plane wave method (APW) is a method which uses muffin-tin approximation. It is a method to approximate 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...

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...

after the introduction of the Schrödinger equation. It stands separate from wave function theory as being formulated in terms of the electronic density alone...

method can be considered a combination between configuration interaction (where the molecular orbitals are not varied but the expansion of the wave function...

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...

approximate set of wave functions based upon superposition of wave functions for isolated atoms located at each atomic site. The method is closely related...

} . Then there will be m {\displaystyle m} independent plane wave solutions of which any linear combination is also a solution: ψ ∝ ∑ j = 1 m A j e i k...

eigenvalues and wave functions. As compared with other band structure methods, the Korringa-Kohn-Rostoker (KKR) band structure method has the advantage...

non-linear, can be linearized using linear algebra methods, allowing for simpler solutions and analyses. In the field of fluid dynamics, linear algebra...

crystalline solids. It is pronounced "k dot p", and is also called the k·p method. This theory has been applied specifically in the framework of the Luttinger–Kohn...

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

of variable splitting and augmented Lagrangian (FFT-based fast solver with a closed form solution) methods. It (Augmented Lagrangian) is considered equivalent...

{\textstyle \Psi (\alpha =1)=\Psi _{0}} the real electronic ground state wave function, E ( α = 0 ) = E S {\textstyle E(\alpha =0)=E_{S}} is the energy...

Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K...

papers on wave mechanics: together with his Four lectures on wave mechanics. Translated by Shearer, J. F.; Deans, Winifred Margaret (Third (augmented) edition...