Linear scaling density functional calculations via the continuous fast multipole method

Keywords

Multipole expansionScalingLinear scaleFast multipole methodCrossoverBasis (linear algebra)Density matrixMatrix (chemical analysis)Range (aeronautics)Basis functionStatistical physicsDensity functional theoryPhysicsComputational physicsChemistryComputational chemistryMathematicsMaterials scienceQuantum mechanicsComputer scienceGeometry

Affiliated Institutions

Related Publications

Precise density-functional method for periodic structures

G. te Velde , E. J. Baerends

A density-functional method for calculations on periodic systems (periodicity in one, two, or three dimensions) is presented in which all aspects of numerical precision are effi...

1991 Physical review. B, Condensed matter 526 citations

From molecules to solids with the DMol3 approach

B. Delley

Recent extensions of the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method fo...

2000 The Journal of Chemical Physics 10488 citations

Gaussian-Type Functions for Polyatomic Systems. I

Sigeru Huzinaga

In view of rapid progress of computer capability, it is very desirable to have a reliable assessment of the usefulness of Gaussian-type orbitals as basis functions for large-sca...

1965 The Journal of Chemical Physics 4950 citations

On some approximations in applications of <i>X</i>α theory

Brett I. Dunlap , John Connolly , John R. Sabin

An approximate Xα functional is proposed from which the charge density fitting equations follow variationally. LCAO Xα calculations on atomic nickel and diatomic hydrogen show t...

1979 The Journal of Chemical Physics 1465 citations

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Thomas D. Kühne , Marcella Iannuzzi , Mauro Del Ben +36 more

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. I...

2020 The Journal of Chemical Physics 3424 citations

Publication Info

Year: 1996
Type: article
Volume: 253
Issue: 3-4
Pages: 268-278
Citations: 337
Access: Closed

External Links

View on DOI.org

Social Impact

Altmetric

Linear scaling density functional calculations via the continuous fast multipole method

PlumX Metrics

Social media, news, blog, policy document mentions

Citation Metrics

337

OpenAlex

Cite This

APA Style

                            
                                
                                    Christopher A. White, 
                                
                                    Benny G. Johnson, 
                                
                                    Peter M. W. Gill
                                
                                et al.
                            
                            (1996). 
                            Linear scaling density functional calculations via the continuous fast multipole method. 
                            Chemical Physics Letters
                            , 253
                            (3-4)
                            , 268-278.
                            https://doi.org/10.1016/0009-2614(96)00175-3
                        

Identifiers

DOI: 10.1016/0009-2614(96)00175-3