About ADPACK

ADPACK (Atomic Density functional program PACKage) is a program package for atomic density functional calculations, in which either Schrödinger or Dirac equation under a spherical atomic potential is numerically solved within a local density approximation (LDA) [1,2] or a generalized gradient approximation (GGA) [3] to the exchang-correlation energy. The distribution of this program package and the source codes follow the practice of the GNU General Public Licence (GPL) [23]. The program package can be freely downloadable from http://www.openmx-square.org/.

Features of ADPACK Ver. 2.2 are summarized as follows:

• All electron calculation by the Schrödinger or Dirac equation
• LDA and GGA treatment to exchang-correlation energy
• All electron LDA and Hartree-Fock calculations by a finite element method (FEM) for the Schrödinger equation
• Pseudopotential generation by the Troullier and Martine (TM) [4] and Bachelet, Hamann, and Schluter (BHS) [5], and Morrison, Bylander, and Kleinman (MBK) [6] schemes
• Pseudopotential generation for unbound states by Hamann's scheme [9]
• Kleinman and Bylander (KB) separable pseudopotential [7]
• Separable pseudopotential with Blöchl multiple projectors [8]
• Partial core correction to exchange-correlation energy [14]
• Logarithmic derivatives of wave functions [16]
• Detection of ghost states in separable pseudopotentials [17]
• Scalar relativistic treatment [18]
• Fully relativistic treatment with spin-orbit coupling [6,19]
• Generation of pseudo-atomic orbitals under a confinement potential [15]
• Analysis of wave functions
• Analysis of elecron density
• Database of pseudopotentials and pseudo-atomic orbitals

The norm-conserving pseudopotentials and pseudo-atomic orbitals generated by ADPACK could be input data to OpenMX, a program package of performing density functional calculations for molecules and solids. It is expected that ADPACK is executable on a standard unix-like environment such as unix, linux, and cygwin [22], since the code is written in a standard C language. A database of pseudopotentials and pseudo-atomic orbitals is also found in the above website.