Implementation of self-consistent MGGA functionals in augmented plane wave based methods
نویسندگان
چکیده
The authors present the self-consistent implementation and validation of MGGA density functionals in highly accurate all-electron augmented plane wave based (APW) method for simulation solid-state materials. are third level functional approximations on Jacob's ladder exchange-correlation functionals. WIEN2k APW code is discussed validated using calculations band gaps, lattice constants, magnetic properties, electric field gradients.
منابع مشابه
Electronic structure and total-energy calculations by a semi-self-consistent augmented-plane-wave method.
We have adopted the Harris functional approximation in a standard framework of augmentedplane-wave (APW), density-functional calculations. Our implementation of the Harris approximation is based on a charge density from a self-consistent APW band-structure calculation for one lattice constant. This charge density is then frozen for calculation of the electronic structure and total energy at oth...
متن کاملIterative diagonalization in augmented plane wave based methods in electronic structure calculations
Due to the increased computer power and advanced algorithms, quantum mechanical calculations based on Density Functional Theory are more and more widely used to solve real materials science problems. In this context large nonlinear generalized eigenvalue problems must be solved repeatedly to calculate the electronic ground state of a solid or molecule. Due to the nonlinear nature of this proble...
متن کاملSelf-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.
Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerica...
متن کاملPlane Wave Discontinuous Galerkin Methods
Standard low order Lagrangian finite element discretization of boundary value problems for the Helmholtz equation −∆u−ωu = f are afflicted with the so-called pollution phenomenon: though for sufficiently small hω an accurate approximation of u is possible, the Galerkin procedure fails to provide it. Attempts to remedy this have focused on incorporating extra information in the form of plane wav...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical review
سال: 2022
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physrevb.105.195138