Localised Wannier Functions in Metallic Systems
نویسندگان
چکیده
منابع مشابه
Automated quantum conductance calculations using maximally-localised Wannier functions
A robust, user-friendly, and automated method to determine quantum conductance in quasi-one-dimensional systems is presented. The scheme relies upon an initial density-functional theory calculation in a specific geometry after which the ground-state eigenfunctions are transformed to a maximally-localised Wannier function (MLWF) basis. In this basis, our novel algorithms manipulate and partition...
متن کاملwannier90: A tool for obtaining maximally-localised Wannier functions
We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in real space. This is done in the space of unitary matrices that describe rotations of the Bloch bands at each k-point. As a result, wannier90 is...
متن کاملAn updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
wannier90 is a program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWFs in real space. This done in the space of unitary matrices that describe rotations of the Bloch bands at each kpoint. As a result, wannier90 is independen...
متن کاملPartly occupied Wannier functions.
We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs possess improved symmetry and localization properties achieved through a bonding-antibonding closing procedure. We demonstrate the equivalence between bonding-antibonding closure and the mini...
متن کاملGeneralized Wannier Functions
We consider single particle Schrodinger operators with a gap in the energy spectrum. We construct a countable set of exponentially decaying functions, which form a complete, orthonormal basis set for the states below the spectral gap. Each such function is localized near a closed surface. Estimates on the exponential decay rate and a discussion of the geometry of these surfaces is included.
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: Annales Henri Poincaré
سال: 2019
ISSN: 1424-0637,1424-0661
DOI: 10.1007/s00023-019-00767-6