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Technical Notes on OpenMX and ADPACK



  • Total Energy and Forces (Ver. 1.2, 11/June/2008)     PDF   |   HTML

  • Stress tensor (Ver. 1.0, 7/Jan./2017)     PDF

  • Efficient Projector Expansion in LCAO Methods (Ver. 1.0, 1/March/2010)     PDF   |   HTML

  • Numerical Atomic Basis Orbitals from H to Kr (Ver. 1.0, 1/March/2010)     PDF   |   HTML

  • Non-Collinear Spin Density Functional (Ver. 1.0, 20/Aug./2007)     PDF   |   HTML

  • O(N) Krylov Subspace Method (Ver. 1.1, 11/June/2008)     PDF   |   HTML

  • O(N) Divide-Conquer Method with Localized Natural Orbitals (Ver. 1.0, 29/Dec./2018)     PDF   |   HTML

  • Efficient Integration of Green's Functions (Ver. 1.1, 11/June/2008)     PDF   |   HTML

  • Orbital Optimization Method (Ver. 1.0, 20/Aug./2007)     PDF   |   HTML

  • LDA+U Method (Ver. 1.0, 20/Aug./2007)     PDF1   | PDF2   |   HTML

  • Geometry Optimization (Ver. 1.0, 20/Aug./2007)     PDF   |   HTML

  • Extrapolation of Charge Density (Ver. 1.0, 20/Aug./2007)     PDF   |   HTML

  • Charge Analysis (Ver. 1.0, 20/Aug./2007)     PDF   |   HTML

  • Householder Method for Tridiagonalization (Ver. 1.0, 20/Aug./2007)     PDF   |   HTML

  • Electric Polarization by Berry Phase (Ver. 1.1, 11/June/2008)     PDF   |   HTML

  • Charge Mixing Methods (Ver. 1.0, 20/Aug./2007)     PDF   |   HTML

  • Two Electron Repulsion Integrals (Ver. 1.0, 2/Oct./2009)     PDF   |   HTML

  • Fast Sperical Bessel Transform (Ver. 1.0, 1/Dec./2009)     PDF   |   HTML

  • Electronic Tranport Calculations (Ver. 1.0, 26/Jan./2010)     PDF   |   HTML

  • Eigenchannels and Current density (Ver. 1.0, 10/Feb./2016)     PDF   |   HTML

  • Low-order Scaling Method (Ver. 1.0, 23/Aug./2010)     PDF   |   HTML

  • Finite Element Method for Atoms (Ver. 1.0, 1/March/2011)     PDF1   | PDF2   |   HTML

  • Exchange Functional by a Model Hole (Ver. 1.0, 1/Apr./2011)     PDF   |   HTML

  • FFT Parallelization with Minimum Communication (9/Feb./2015)     CPC 185, 153 (2014)   |   arXiv

  • Massive Parallelization of OpenMX (9/Feb./2015)     CPC 185, 777 (2014)   |   arXiv

  • Unfolding Method for LCAO method (9/Feb./2015)     JPCM 25 345501 (2013)   |   arXiv

  • Effective Screening Medium Method in OpenMX (20/Feb./2015)     JCP 136, 134101 (2012)

  • O(N) Method for Orbital Analysis (9/Feb./2015)     JCP 140, 244105 (2014)

  • Absolute Binding Energies of Core Levels in Solids (Ver. 1.0, 10/Jan./2017)     PDF   |   HTML

  • Analysis of the numerical accuracy by the delta gauge (26/April/2019)     Science 351, aad3000 (2016)

  • Calculation of Optical Matrix Elements in OpenMX (30/Jan./2019)     PDF

  • OpenMX Viewer: A web-based crystalline and molecular GUI (26/March/2019)     JMGM 98, 192 (2019)   |   arXiv

  • Dielectric Function and Conductivity (15/April/2019)     PDF

  • Overview of OpenMX Ver.3.3 (Ver. 1.0, 02/Jan./2007)     PDF

  • Getting Started with OpenMX Ver. 3.5 (Ver. 1.0, 5/Mar./2010)     PDF

  • Hands-on Introduction of OpenMX (Ver. 1.0, 31/Dec./2018)     PDF

  • Fundamentals of Density Functional Theories (DFT) (Ver. 1.0, 31/Dec./2018)     PDF

  • Localized Basis Methods: Theory and Implementations (Ver. 1.0, 31/Dec./2018)     PDF

  • Theories of Pseudopotentials (Ver. 1.0, 31/Dec./2018)     PDF

  • Large-scale Eelectronic Structure Methods (Ver. 1.0, 31/Dec./2018)     PDF

  • Relativistic Effects and Non-collinear DFT (Ver. 1.0, 31/Dec./2018)     PDF

  • Nudged Elastic Band Method in OpenMX (Ver. 1.0, 06/Jan./2012)     PDF

  • First-principles Description of Correlated Electron Materials: LDA+U and Beyond (Ver. 1.0, 31/Dec./2018)     PDF

  • Unfolding Band Structure into A Conceptual Brillouin Zone (Ver. 1.0, 31/Dec./2018)     PDF

  • Generating Wannier Function within OpenMX (Ver. 1.0, 31/Dec./2018)     PDF

  • First-Principles Calculation of Electric Polarization (Ver. 1.0, 31/Dec./2018)     PDF

  • First-principles Electronic Transport Calculations (Ver. 1.0, 31/Dec./2018)     PDF

  • Core Level Binding Energies in Solids from First-principles (Ver. 1.0, 31/Dec./2018)     PDF