- Total Energy and Forces
(Ver. 1.3, 07/Sep./2024)
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- Stress tensor
(Ver. 1.0, 7/Jan./2017)
PDF
- Efficient Projector Expansion in LCAO Methods
(Ver. 1.0, 1/March/2010)
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- Numerical Atomic Basis Orbitals from H to Kr
(Ver. 1.0, 1/March/2010)
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- Non-Collinear Spin Density Functional
(Ver. 1.0, 20/Aug./2007)
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- O(N) Krylov Subspace Method
(Ver. 1.1, 11/June/2008)
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- O(N) Divide-Conquer Method with Localized Natural Orbitals
(Ver. 1.0, 29/Dec./2018)
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- Efficient Integration of Green's Functions
(Ver. 1.1, 11/June/2008)
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- Orbital Optimization Method
(Ver. 1.0, 20/Aug./2007)
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- LDA+U Method
(Ver. 1.0, 20/Aug./2007)
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- Closest Wannier Function (CWF) method
(07/Sep./2024)
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- Geometry Optimization
(Ver. 1.0, 20/Aug./2007)
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- Extrapolation of Charge Density
(Ver. 1.0, 20/Aug./2007)
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- Charge Analysis
(Ver. 1.0, 20/Aug./2007)
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- Householder Method for Tridiagonalization
(Ver. 1.0, 20/Aug./2007)
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- Electric Polarization by Berry Phase
(Ver. 1.1, 11/June/2008)
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- Charge Mixing Methods
(Ver. 1.0, 20/Aug./2007)
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- Two Electron Repulsion Integrals
(Ver. 1.0, 2/Oct./2009)
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- Fast Sperical Bessel Transform
(Ver. 1.0, 1/Dec./2009)
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- Electronic Transport Calculations
(Ver. 1.0, 26/Jan./2010)
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- Eigenchannels and Current density
(Ver. 1.0, 10/Feb./2016)
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- Low-order Scaling Method
(Ver. 1.0, 23/Aug./2010)
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- Finite Element Method for Atoms
(Ver. 1.0, 1/March/2011)
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- Exchange Functional by a Model Hole
(Ver. 1.0, 1/Apr./2011)
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- FFT Parallelization with Minimum Communication
(9/Feb./2015)
CPC 185, 153 (2014)
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arXiv
- Massive Parallelization of OpenMX
(9/Feb./2015)
CPC 185, 777 (2014)
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arXiv
- Unfolding Method for LCAO method
(9/Feb./2015)
JPCM 25 345501 (2013)
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arXiv
- Unfolding Optical Transition Weights
(14/June/2023)
PDF
- 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)
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- 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)
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- OpenMX Viewer: A web-based crystalline and molecular GUI
(26/March/2019)
JMGM 98, 192 (2019)
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arXiv
- Dielectric Function and Conductivity
(15/April/2019)
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- Analysis of spin texture in the k-space
(11/Nov./2019)
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- Overview of OpenMX Ver.3.3
(Ver. 1.0, 02/Jan./2007)
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- Getting Started with OpenMX Ver. 3.5
(Ver. 1.0, 5/Mar./2010)
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- Hands-on Introduction of OpenMX
(Ver. 1.0, 31/Dec./2018)
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- Fundamentals of Density Functional Theories (DFT)
(Ver. 1.0, 31/Dec./2018)
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- Localized Basis Methods: Theory and Implementations
(Ver. 1.0, 31/Dec./2018)
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- Theories of Pseudopotentials
(Ver. 1.0, 31/Dec./2018)
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- Large-scale Eelectronic Structure Methods
(Ver. 1.0, 31/Dec./2018)
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- Relativistic Effects and Non-collinear DFT
(Ver. 1.0, 31/Dec./2018)
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- Nudged Elastic Band Method in OpenMX
(Ver. 1.0, 06/Jan./2012)
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- 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)
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- First-principles Electronic Transport Calculations
(Ver. 1.0, 31/Dec./2018)
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- Core Level Binding Energies in Solids from First-principles
(Ver. 1.0, 31/Dec./2018)
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