Localized-density-matrix, segment-molecular-orbitals and poly(p-phenylenevinylene) aggregates

Localized-density-matrix, segment-molecular-orbitals and poly„p-phenylenevinylene... aggregates

Localized orbitals for molecular calculations

We present an overview of the existing localization algorithms which have been or are being used to perform quantum chemical molecular calculations that take into account electronic correlation effects. The natural distinction between intrinsic and extrinsic localization methods is explained and developed. The advantages and drawbacks of specific methods are discussed in terms of CPU time requi...

Unitary Optimization of Localized Molecular Orbitals.

A unified formalism and its implementation is presented for Foster-Boys, fourth moment, Pipek-Mezey, and Edmiston-Ruedenberg type localization schemes of molecular orbitals through unitary optimization of the localizing transform matrix using a recently proposed algorithm [ Abrudan ; et al. Signal Processing 2009 , 89 , 1704 ]. A conjugate gradient algorithm is used with an efficient line searc...

SCDM-k: Localized orbitals for solids via selected columns of the density matrix

Article history: Received 13 July 2015 Received in revised form 5 October 2016 Accepted 27 December 2016 Available online 3 January 2017

Reformulating Time-Dependent Density Functional Theory (TDDFT) with Non-orthogonal Localized Molecular Orbitals