Recent progress in linear scaling ab initio electronic structure techniques

We describe recent progress in developing linear scaling ab initio electronic structure methods, referring in particular to our highly parallel code CONQUEST. After reviewing the state of the field, we present the basic ideas underlying almost all linear scaling methods, and discuss specific practical details of the implementation. We also note the connection between linear scaling methods and embedding techniques.

[1]  Eduardo Hernández,et al.  Linear-scaling DFT-pseudopotential calculations on parallel computers , 1997 .

[2]  Hideaki Fujitani,et al.  Transferable atomic-type orbital basis sets for solids , 2000 .

[3]  Galli,et al.  Large scale electronic structure calculations. , 1992, Physical review letters.

[4]  Peter D. Haynes,et al.  Localised spherical-wave basis set for O(N) total-energy pseudopotential calculations , 1997 .

[5]  D. Pettifor,et al.  A comparison of linear scaling tight-binding methods , 1997 .

[6]  C. Wang,et al.  Tight-binding molecular dynamics with linear system-size scaling , 1994 .

[7]  Hernández,et al.  Linear-scaling density-functional-theory technique: The density-matrix approach. , 1996, Physical review. B, Condensed matter.

[8]  S. Goedecker DECAY PROPERTIES OF THE FINITE-TEMPERATURE DENSITY MATRIX IN METALS , 1998 .

[9]  D. Pettifor,et al.  New many-body potential for the bond order. , 1989, Physical review letters.

[10]  Car,et al.  Orbital formulation for electronic-structure calculations with linear system-size scaling. , 1993, Physical review. B, Condensed matter.

[11]  A. P. Horsfield A computationally efficient differentiable Tight-Binding energy functional , 1996 .

[12]  Christopher Roland,et al.  Real-space multigrid methods for large-scale electronic structure problems , 1997 .

[13]  Kress,et al.  Linear-scaling tight binding from a truncated-moment approach. , 1996, Physical review. B, Condensed matter.

[14]  Matt Challacombe,et al.  A simplified density matrix minimization for linear scaling self-consistent field theory , 1999 .

[15]  Peter D. Haynes,et al.  Corrected penalty-functional method for linear-scaling calculations within density-functional theory , 1999 .

[16]  O. Sankey,et al.  Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems. , 1989, Physical review. B, Condensed matter.

[17]  Aoki,et al.  Rapidly convergent bond order expansion for atomistic simulations. , 1993, Physical review letters.

[18]  Michele Parrinello,et al.  First‐principles molecular dynamics simulations of models for the myoglobin active center , 2000 .

[19]  Martin Head-Gordon,et al.  Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory and an Assessment of Linear System-Size Scaling Methods , 1997 .

[20]  Yang,et al.  Direct calculation of electron density in density-functional theory. , 1991, Physical review letters.

[21]  Aoki,et al.  Bond-order potentials: Theory and implementation. , 1996, Physical review. B, Condensed matter.

[22]  Stechel,et al.  Order-N methods in self-consistent density-functional calculations. , 1994, Physical review. B, Condensed matter.

[23]  M. Payne,et al.  Failure of density-matrix minimization methods for linear-scaling density-functional theory using the Kohn penalty-functional , 1998 .

[24]  D. Bowler,et al.  Gas-source growth of group IV semiconductors: III. Nucleation and growth of Ge/Si(001) , 1997 .

[25]  Williams,et al.  N-scaling algorithm for density-functional calculations of metals and insulators. , 1994, Physical review. B, Condensed matter.

[26]  David E. Manolopoulos,et al.  Canonical purification of the density matrix in electronic-structure theory , 1998 .

[27]  Walter Kohn,et al.  Density functional theory for systems of very many atoms , 1995 .

[28]  J. V. Ortiz,et al.  Electron propagator calculations on uracil and adenine ionization energies , 2000 .

[29]  Kim,et al.  Total-energy global optimizations using nonorthogonal localized orbitals. , 1995, Physical review. B, Condensed matter.

[30]  D. Vanderbilt,et al.  Exponential decay properties of Wannier functions and related quantities. , 2001, Physical review letters.

[31]  Emilio Artacho,et al.  LINEAR-SCALING AB-INITIO CALCULATIONS FOR LARGE AND COMPLEX SYSTEMS , 1999 .

[32]  Vanderbilt,et al.  Generalization of the density-matrix method to a nonorthogonal basis. , 1994, Physical review. B, Condensed matter.

[33]  C. M. Goringe,et al.  Basis functions for linear-scaling first-principles calculations , 1997 .

[34]  Colombo,et al.  Efficient linear scaling algorithm for tight-binding molecular dynamics. , 1994, Physical review letters.

[35]  Gustavo E. Scuseria,et al.  Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations , 1997 .

[36]  Daniel Sánchez-Portal,et al.  Density‐functional method for very large systems with LCAO basis sets , 1997 .

[37]  Walter Kohn,et al.  Analytic Properties of Bloch Waves and Wannier Functions , 1959 .

[38]  D. Bowler,et al.  Gas-source growth of group IV semiconductors: I. Si(001) nucleation mechanisms , 1997 .

[39]  S. Goedecker Linear scaling electronic structure methods , 1999 .

[40]  M. Teter,et al.  Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals. , 1994, Physical review. B, Condensed matter.

[41]  Gustavo E. Scuseria,et al.  Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms , 1997 .

[42]  Uwe Stephan,et al.  Order-N projection method for first-principles computations of electronic quantities and Wannier functions , 1998 .

[43]  Kohn,et al.  Density functional and density matrix method scaling linearly with the number of atoms. , 1996, Physical review letters.

[44]  Martin Head-Gordon,et al.  The tensor properties of energy gradients within a non-orthogonal basis , 1997 .

[45]  Daw Model for energetics of solids based on the density matrix. , 1993, Physical review. B, Condensed matter.

[46]  Hernández,et al.  Self-consistent first-principles technique with linear scaling. , 1995, Physical review. B, Condensed matter.

[47]  Li,et al.  Density-matrix electronic-structure method with linear system-size scaling. , 1993, Physical review. B, Condensed matter.

[48]  Martin,et al.  Unconstrained minimization approach for electronic computations that scales linearly with system size. , 1993, Physical review. B, Condensed matter.

[49]  R. Mcweeny Some Recent Advances in Density Matrix Theory , 1960 .

[50]  M. Gillan Calculation of the vacancy formation energy in aluminium , 1989 .

[51]  David R. Bowler,et al.  Density matrices in O(N) electronic structure calculations: theory and applications , 1998 .

[52]  Sohrab Ismail-Beigi,et al.  LOCALITY OF THE DENSITY MATRIX IN METALS, SEMICONDUCTORS, AND INSULATORS , 1999 .