Band structure interpolation using optimized local orbitals from linear-scaling density functional theory
نویسندگان
چکیده
منابع مشابه
ONETEP: linear-scaling density-functional theory with local orbitals and plane waves
An overview of the ONETEP (Order-N Electronic Total Energy Package) code is presented, focusing on the twin aims of overall linear scaling and controlled accuracy. The method is outlined, including a description of the density-matrix formulation of density-functional theory, and the optimisation procedures for both the density-kernel and the local orbitals or non-orthogonal generalised Wannier ...
متن کاملAccurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
Nicholas D. M. Hine,1,* Mark Robinson,2 Peter D. Haynes,1 Chris-Kriton Skylaris,3 Mike C. Payne,2 and Arash A. Mostofi1 1The Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ, United Kingdom 2Theory of Condensed Matter, Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom 3School of Chemistry, University of Southampton, ...
متن کاملNumerical solution of linear control systems using interpolation scaling functions
The current paper proposes a technique for the numerical solution of linear control systems.The method is based on Galerkin method, which uses the interpolating scaling functions. For a highly accurate connection between functions and their derivatives, an operational matrix for the derivatives is established to reduce the problem to a set of algebraic equations. Several test problems are given...
متن کاملBrueckner Orbitals and Density-Functional Theory
By means of Many-Body Perturbation Theory (MBPT) it is shown that minimizing the energy expectation value of a closed-shell system in a certain order of the preturbation expansion by varying the partitioning of the Hamiltonian, leads to a zeroth-order function, which – as the order of perturbation increases and provided the expansion converges properly – approaches a determinant of Brueckner or...
متن کاملOptimized local basis set for Kohn-Sham density functional theory
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn–Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving a minimization problem in an admissible set determined by a large number of primitive basis functions. Using the optimized local basis set, the electron ener...
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 B
سال: 2018
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.98.125123