DielectricKit

First-principles HPC toolkit for simulating dielectric responses

Introduction

DielectricKit is a high-performance computing toolkit to calculate and visualize polarizability and dielectric response function within the random-phase approximation.

DielectricKit includes three Fortran programs: Chi.x, EpsInv.x, and RealSpace.x. Some of the libraries and modules are incorporated from the open-source BerkeleyGW package. The input and output formats are also compatible with BerkeleyGW.

Chi.x calculates the irreducible polarizability function (chimat.h5 and/or chi0mat.h5) in reciprocal space using Kohn-Sham eigenstates and eigenvalues from a density-functional theory (DFT) calculation. Current, we only support Quantum ESPRESSO, which is an open-source DFT code.

EpsInv.x uses chimat.h5 and/or chi0mat.h5 as input to calculate the inverse dielectric response function (epsmat.h5 and/or eps0mat.h5) in reciprocal space.

RealSpace.x performs Fast Fourier Transform (FFT) to calculate the polarizability or inverse dielectric response functions in real space. The result with one fixed coordinate is output in the XCrySDen format (.xsf).

Theoretical formalism

See the pdf file within the doc folder.

Requirements and libraries

• Fortran compiler with MPI/OpenMP support
• Parallel IO: HDF5
• Math libraries:
  • Linear algebra: BLAS, LAPACK, SCALAPACK
  • Fast Fourier transform: FFTW
• We also need pw.x and pw2bgw.x in the Quantum ESPRESSO package to perform DFT calculations and postprocessing.

Installation

• Copy one arch.mk file from config folder to src folder. Make necessary modifications of the compiler, compilation flags, and library paths.

• Use make to compile the source code. Use make -j to enable parallel compilation and same time.

Usage

See the examples within the example folder.

References

1. Giannozzi, P., et al.QUANTUM ESPRESSO: A modular and open-source software project for quantumsimulations of materials.J. Phys.: Condens. Matter 21, 395502 (2009).

2. Hybertsen, M. S. & Louie, S. G. Electron correlation in semiconductors and insulators: Band gaps andquasiparticles energies.Phys. Rev. B 34, 5390 (1986).

3. Deslippe, J. et al. BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures. Comput. Phys. Commun. 183, 1269-1289 (2012).

4. Adler, S. L. Quantum Theory of the Dielectric Constant in Real Solids. Phys. Rev. 126, 413-420 (1962).

5. Wiser, N. Dielectric Constant with Local Field Effects Included. Phys. Rev. 129, 62-69 (1963).

Contact

Meng Wu

[email protected]