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] or a generalized gradient approximation (GGA) [2] 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) [17]. The program package can be freely downloadable from http://www.openmx-square.org/.

Current features of ADPACK are as follows:

• All electron calculation by the Schrödinger or Dirac equation
• LDA and GGA
• Pseudopotential generation by Troullier and Martine (TM) [4] and Bachelet, Hamann, and Schluter (BHS) [3] schemes
• Pseudopotential generation for unbound states by Hamann's scheme [7]
• Kleinman and Bylander (KB) separable pseudopotentials [5]
• Blöchl multiple projectors [6]
• Partial core correction to exchange-correlation energy [10]
• Logarithmic derivatives of wave functions [12]
• Detection of ghost states in separable pseudopotentials [13]
• Scalar relativistic treatment [14]
• Fully relativistic treatment with spin-orbit coupling [15,3]
• Generation of pseudo-atomic orbitals under a confinement potential [11]
• 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 which is a program package for molecules and solids. It is expected that ADPACK is available on a standard unix-like environment such as unix, linux, and cygwin [16], since the code is written in a standard C language. Database of pseudopotentials and pseudo-atomic orbitals is also found in the above website.