# Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-Iterative Orbital Localization Scheme for the Occupied Space

@inproceedings{Fuemmeler2021SelectedCO, title={Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-Iterative Orbital Localization Scheme for the Occupied Space}, author={Eric G. Fuemmeler and Anil Damle and Robert A. Distasio}, year={2021} }

In this work, we extend the selected columns of the density matrix (SCDM) methodology [J. Chem. Theory Comput. 2015, 11, 1463–1469]—a non-iterative and real-space procedure for generating localized occupied orbitals for condensed-phase systems—to the construction of local molecular orbitals (LMOs) in systems described using non-orthogonal atomic orbital (AO) basis sets. In particular, we introduce three different theoretical and algorithmic variants of SCDM (referred to as SCDM-M, SCDM-L, and… Expand

#### Figures and Tables from this paper

#### References

SHOWING 1-10 OF 113 REFERENCES

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

- Physics, Mathematics
- J. Comput. Phys.
- 2017

This work generalizes the SCDM method to Kohn-Sham density functional theory calculations with k-point sampling of the Brillouin zone, which is needed for more general electronic structure calculations for solids. Expand

Compressed Representation of Kohn-Sham Orbitals via Selected Columns of the Density Matrix.

- Computer Science, Medicine
- Journal of chemical theory and computation
- 2015

This work presents a simple, robust, efficient, and highly parallelizable method to construct a set of optionally orthogonal, localized basis functions for the associated subspace, and demonstrates the numerical accuracy and parallel scalability of the SCDM procedure using orbitals generated by the Quantum ESPRESSO software package. Expand

Computing Localized Representations of the Kohn-Sham Subspace Via Randomization and Refinement

- Computer Science, Mathematics
- SIAM J. Sci. Comput.
- 2017

A two-stage approximate column selection strategy to find the important columns at much lower computational cost and demonstrate the effectiveness of the SCDM algorithm. Expand

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

- Physics, Chemistry
- 1995

Generally contracted basis sets for the first row transition metal atoms Sc-Zn have been constructed using the atomic natural orbital (ANO) approach, with modifications for allowing symmetry breaking… Expand

The LCAO representation of the first order density matrix in non-orthogonal basis sets: a note

- Chemistry
- 1992

Abstract It is argued that the matrix PS is to be considered as the proper linear combination of atomic orbitals (LCAO) representation of the first-order density matrix, P and S being the usual… Expand

Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals

- Physics
- 2011

Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localized orbitals in real space, rather than the delocalized eigenstates of conventional approaches.… Expand

A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions

- Chemistry
- 1989

A new intrinsic localization algorithm is suggested based on a recently developed mathematical measure of localization. No external criteria are used to define a priori bonds, lone pairs, and core… Expand

Extracting polarized atomic orbitals from molecular orbital calculations

- Chemistry
- 2000

We present a class of methods for extracting a polarized atomic orbital (EPAO) minimal basis set from a converged molecular orbital (MO) calculation. Unlike minimal basis sets obtained from previous… Expand

A perspective on the localizability of Hartree–Fock orbitals

- Physics
- Theoretical Chemistry Accounts
- 2013

A common perception about molecular systems with a nonlocal electronic structure (as manifested by a nonlocal Hartree–Fock (HF) density matrix), such as conjugated π-systems, is that they can only be… Expand

Main group atoms and dimers studied with a new relativistic ANO basis set

- Chemistry
- 2004

New basis sets of the atomic natural orbital (ANO) type have been developed for the main group and rare gas atoms. The ANO's have been obtained from the average density matrix of the ground and… Expand