SCDM-k: Localized orbitals for solids via selected columns of the density matrix
نویسندگان
چکیده
Article history: Received 13 July 2015 Received in revised form 5 October 2016 Accepted 27 December 2016 Available online 3 January 2017
منابع مشابه
Compressed Representation of Kohn-Sham Orbitals via Selected Columns of the Density Matrix.
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient, and highly parallelizable method to construct a set of optionally orthogonal, localized basis functions for the associated subspace. Our method explicitly uses the fact that density matrices associated with insulating systems decay exponentially along the off-diagonal direction in the real space...
متن کاملAccelerating Selected Columns of the Density Matrix Computations via Approximate Column Selection
Localized representation of the Kohn-Sham subspace plays an important role in quantum chemistry and materials science. The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple and robust procedure for finding a localized representation of a set of Kohn-Sham orbitals from an insulating system. The SCDM method allows the dire...
متن کاملAbsolute-energy-minimum principles for linear-scaling electronic-structure calculations
Two absolute energy minimum principles are developed for first-principle linear-scaling electronic structure calculations. One is with a normalization constraint and the other without any constraint. The density matrix is represented by a set of nonorthogonal localized orbitals and an auxiliary matrix which at the minimum becomes a generalized inverse of the overlap matrix of the localized orbi...
متن کاملA Sub-linear Scaling Algorithm for Computing the Electronic Structure of Materials
We introduce a class of sub-linear scaling algorithms for analyzing the electronic structure of crystalline solids with isolated defects. We divide the localized orbitals of the electrons into two sets: one set associated with the atoms in the region where the deformation of the material is smooth (smooth region), and the other set associated with the atoms around the defects (nonsmooth region)...
متن کاملGeneralization of the density-matrix method to a nonorthogonal basis.
We present a generalization of the Li, Nunes and Vanderbilt density-matrix method to the case of a non-orthogonal set of basis functions. A representation of the real-space density matrix is chosen in such a way that only the overlap matrix, and not its inverse, appears in the energy functional. The generalized energy functional is shown to be variational with respect to the elements of the den...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- J. Comput. Physics
دوره 334 شماره
صفحات -
تاریخ انتشار 2017