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molecular-projected self-consistent Hamiltonian (MPSH) Date: 2014/05/07 17:02 Name: David Sharpe Dear prof. Ozaki We are studying about some lead-mulecule-lead systems by using OpenMX. we want to know about calculation of molecular-projected self-consistent Hamiltonian (MPSH) by using OpenMX. We saw your paper "J. Phys. Chem. C 2013, 117, 100−109" (First-Principles Study of Multiterminal Quantum Interference Controlled Molecular Devices). It shows that you have used MPSH in this paper. But we could not find any information about calculating of MPSH by using OpenMX in its manual and related files. Please help us and give some information about this calculation. Your sincerely Dr. Sharpe

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Re: molecular-projected self-consistent Hamiltonian (MPSH) ( No.1 ) Date: 2014/05/20 16:27 Name: T. Ozaki Hi, The functionality of calculating MPSH has been implemented in developer's version. This is not available in Ver. 3.7. We may include the functionality in the future release. Thank you very much for your understanding in advance. Regards, TO Re: molecular-projected self-consistent Hamiltonian (MPSH) ( No.2 ) Date: 2014/06/02 17:47 Name: Sharpe & Afshari Hi, and thanks for the answer, this is a really good news for me! Best regards, Afshari

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