Fortran

• The Epsilon algorithm: epsilon.f90

  This is the Fortran90 source code of Appendix A of our article T. Mishonov and E. Penev, Int. J. Mod. Phys. B 14, 3831 (2000). It demonstrates the operation of the epsilon algorithm (see also Wynn's Epsilon Method on mathworld) for finding the limit of infinite series in case where only limited number of terms are known.

• REX: Replica exchange molecular dynamics with Tinker

  This is a parallel implementation (MPI) of the replica-exchange molecular dynamics algorithm using Tinker 4.2 . I still need to figure out if I can provide the source code in its present shape. For more detail description and some examples please check the REX manual.

• Force-field formation energies of intrinsic point defects in silicon: sipdef.zip

  Small project in Fortran90 illustrating simple implementation of the steepest descent algorithm, numerical Hessian calculation, symmetric matrix diagonalization using LAPACK dsyev() driver routine, etc. You need to download the optimized EDIP Si force field . Geometries can be visualized with V_Sim .

Mathematica

• LCAO band structure with Mathematica : bands.nb

  This is a Mathematica notebook illustrating some aspects of band structure calculations on the example of a hypothetical two-dimensional metal oxide lattice

• Calculation of elastic moduli: appendix.nb

  This is Appendix C of my thesis. The notebook calculates the c₁₁ bulk elastic modulus of GaAs; it can be easily customized to calculate any of the elastic moduli and to evaluate corrections according to the scaling hypothesis .