Download OpenMx 3.9 nano-scale material simulations

September 27, 2021| Chemist
Download OpenMx

OpenMx software free download is a package for nano-scale material simulations based on density functional theories (DFT) in computational chemistry. 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 bulk materials, surfaces, interfaces, liquids, and low-dimensional materials. Systems consisting of 1000 atoms can be treated using the conventional diagonalization method if several hundreds cores on a parallel computer are used.

Considerable functionalities have been implemented for calculations of physical properties such as magnetic, dielectric, and electric transport properties. Thus, it is expected 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. The development of OpenMX has been initiated by the Ozaki group in 2000, and from then onward many developers listed in the top page of the manual have contributed for further development of the open source package

Features and capabilities of OpenMX software:

  • total energy and forces by cluster, band, O($N$), and low-order scaling methods
  • local density approximation (LDA, LSDA) and generalized gradient approximation (GGA) to the exchange-correlation potential
  • DFT+U methods
  • norm-conserving pseudopotentials
  • variationally optimized pseudo-atomic basis functions
  • fully and scalar relativistic treatment within pseudopotential scheme
  • non-collinear DFT
  • constraint DFT for non-collinear spin and orbital orientation
  • macroscopic polarization by Berry’s phase
  • O($N$) divide-conquer (DC) method
  • O($N$) divide-conquer with localized natural orbitals (DC-LNO) method
  • O($N$) Krylov subspace method
  • interface with XCrySDen for visualizing data such as charge density
  • completely dynamic memory allocation
  • parallel execution by Message Passing Interface (MPI)
  • parallel execution by OpenMP
  • useful user interface for developers
  • parallel eigensolver by ELPA
  • simple, RMM-DIIS , GR-Pulay , Kerker , RMM-DIIS with Kerker’s metric, and RMM-DIIS  for Hamiltonian matrix [58] charge mixing schemes
  • exchange coupling parameter
  • NVE ensemble molecular dynamics
  • NVT ensemble molecular dynamics by a velocity scaling [30] and the Nose-Hoover methods
  • Mulliken, Voronoi, and ESP fitting analysis of charge and spin densities
  • natural population analysis
  • analysis of wave functions and electron (spin) densities
  • dispersion analysis by the band calculation
  • density of states (DOS) and projected DOS
  • flexible data format for the input
  • interface with BoltzTrap
  • effective screening medium (ESM) method
  • scanning tunneling microscope (STM) simulation
  • DFT-D2 and DFT-D3 method for vdW interaction
  • unfolding method for band structures
  • nudged elastic band (NEB) method
  • calculations of absolute binding energies of core levels in bulks
  • optical conductivity and dielectric function
  • charge doping
  • uniform electric field
  • orbitally decomposed total energy
  • fully and constrained geometry optimization
  • fully and constrained variable cell optimization
  • electric transport calculations by a non-equilibrium Green’s function (NEGF) method
  • construction of maximally localized Wannier functions
  • interface with Wannier90

Download OpenMx

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