.png){kind=icon}
Return
Expansion algorithm for the density matrix
.png){kind=icon}
OA
AI
DOI：10.1103/PhysRevB.66.155115.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
A purification algorithm for expanding the single-particle density matrix in terms of the Hamiltonian operator is proposed. The scheme works with a predefined occupation and requires less than half the number of matrix-matrix multiplications compared to existing methods at low (<10%) and high (>90%) occupancies. The expansion can be used with a fixed chemical potential, in which case it is an asymmetric generalization of and a substantial improvement over grand canonical McWeeny purification. It is shown that the computational complexity, measured as the number of matrix multiplications, essentially is independent of system size even for metallic materials with a vanishing band gap.
Keywords:
ELECTRONIC-STRUCTURE CALCULATIONS
LINEAR SCALING COMPUTATION
FUNCTIONAL-THEORY
FOCK MATRIX
DIAGONALIZATION
MINIMIZATION
PURIFICATION
TRANSFORMS
PRINCIPLES
ATOMS
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
IF:
3.7
Papers:
15.4W
Citations:
41.0W
Organization
No organization information available
Cited Papers
ShareSaveFrequency localization properties of the density matrix and its resulting hypersparsity in a wavelet representation.png)
PHYSICAL REVIEW B
PHYSICAL REVIEW BIF3.7
PREAI
ShareSaveShareSaveExtended-range computation of Wannier-like functions in amorphous semiconductorsPHYSICAL REVIEW B
PHYSICAL REVIEW BIF3.7
PREAI
ShareSaveCorrected penalty-functional method for linear-scaling calculations within density-functional theoryPHYSICAL REVIEW B
PHYSICAL REVIEW BIF3.7
PREAI
ShareSaveShareSaveShareSave
View more