mirror of
https://git.FreeBSD.org/ports.git
synced 2024-11-20 00:21:35 +00:00
fb16dfecae
Commit b7f05445c0 has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.
This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.
Approved by: portmgr (tcberner)
23 lines
1.6 KiB
Plaintext
23 lines
1.6 KiB
Plaintext
OpenMX (Open source package for Material eXplorer) is a software package for
|
|
nano-scale material simulations based on density functional theories (DFT),
|
|
norm-conserving pseudopotentials, and pseudo-atomic localized basis functions.
|
|
The methods and algorithms used in OpenMX and their implementation are carefully
|
|
designed for the realization of large-scale ab initio electronic structure
|
|
calculations on parallel computers based on the MPI or MPI/OpenMP hybrid
|
|
parallelism. The efficient implementation of DFT enables us to investigate
|
|
electronic, magnetic, and geometrical structures of a wide variety of materials
|
|
such as biological molecules, carbon-based materials, magnetic materials, and
|
|
nanoscale conductors. Systems consisting of 1000 atoms can be treated using the
|
|
conventional diagonalization method if several hundreds cores on a parallel
|
|
computer are used. Even ab initio electronic structure calculations for systems
|
|
consisting of more than 10000 atoms are possible with the O(N) method
|
|
implemented in OpenMX if several thousands cores on a parallel computer are
|
|
available. Since optimized pseudopotentials and basis functions, which are well
|
|
tested, are provided for many elements, users may be able to quickly start own
|
|
calculations without preparing those data by themselves. Considerable
|
|
functionalities have been implemented for calculations of physical properties
|
|
such as magnetic, dielectric, and electric transport properties. Thus, we expect
|
|
that OpenMX can be a useful and powerful theoretical tool for nano-scale
|
|
material sciences, leading to better and deeper understanding of complicated and
|
|
useful materials based on quantum mechanics.
|