Efficient and accurate three-dimensional Poisson solver for surface problems.

We present a method that gives highly accurate electrostatic potentials for systems where we have periodic boundary conditions in two spatial directions but free boundary conditions in the third direction. These boundary conditions are needed for all kinds of surface problems. Our method has an O(N log N) computational cost, where N is the number of grid points, with a very small prefactor. This Poisson solver is primarily intended for real space methods where the charge density and the potential are given on a uniform grid.

[1]  C. Y. Fong,et al.  Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach , 1999, cond-mat/9903313.

[2]  M. Parrinello,et al.  A Density Functional Theory Study of a Silica-Supported Zirconium Monohydride Catalyst for Depolymerization of Polyethylene , 2000 .

[3]  D. Spanjaard,et al.  Concepts in surface physics , 1993 .

[4]  R W Hockney,et al.  Computer Simulation Using Particles , 1966 .

[5]  S. Goedecker Wavelets and Their Application: For the Solution of Partial Differential Equations in Physics , 1998 .

[6]  Mark S. Gockenbach,et al.  The Multigrid Method , 2006 .

[7]  Peter Pulay,et al.  Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory , 2002 .

[8]  Mark E. Tuckerman,et al.  A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters , 1999 .

[9]  R. Hockney The potential calculation and some applications , 1970 .

[10]  Stefan Goedecker,et al.  Efficient solution of Poisson's equation with free boundary conditions. , 2006, The Journal of chemical physics.

[11]  Michele Parrinello,et al.  Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach , 2005, Comput. Phys. Commun..

[12]  Ingrid Daubechies,et al.  Ten Lectures on Wavelets , 1992 .

[13]  S. Goedecker Rotating a three-dimensional array in an optimal position for vector processing: case study for a three-dimensional fast Fourier transform , 1993 .

[14]  Y. Saad,et al.  Finite-difference-pseudopotential method: Electronic structure calculations without a basis. , 1994, Physical review letters.

[15]  G. G. Stokes "J." , 1890, The New Yale Book of Quotations.

[16]  Michele Parrinello,et al.  A hybrid Gaussian and plane wave density functional scheme , 1997 .

[17]  Mark E. Tuckerman,et al.  A new reciprocal space based treatment of long range interactions on surfaces , 2002 .