maho-research.blogspot.com
Nakata, Maho's research blogNakata Maho is a scientist and interested in reduced density matrix related theories, optimization and multiple precision arithmetics.
http://maho-research.blogspot.com/
Nakata Maho is a scientist and interested in reduced density matrix related theories, optimization and multiple precision arithmetics.
http://maho-research.blogspot.com/
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Nakata, Maho's research blog | maho-research.blogspot.com Reviews
https://maho-research.blogspot.com
Nakata Maho is a scientist and interested in reduced density matrix related theories, optimization and multiple precision arithmetics.
maho-research.blogspot.com
Nakata, Maho's research blog: 6月 2010
http://maho-research.blogspot.com/2010_06_01_archive.html
Please cite J. Chem. Phys. 114, 8282 (2001) in "Frontiers in electronic structure theory". Recent article by Prof. David Sherrill "Frontiers in electronic structure theory", J. Chem. Phys 132, 110902 (2010). Lacks important citation on the direct determination of second-order reduced density matrix. Following part is not appropriate. Fortunately, the discovery. Of additional N-representability constraints is now allowing. Accurate computations of molecular energies directly from. After that, at least Maz...
Nakata, Maho's research blog: 7月 2009
http://maho-research.blogspot.com/2009_07_01_archive.html
Mathematical challenges from theoretical / computational chemistry. In mathematical challenges from theoretical / computational chemistry by Committee on Mathematical Challenges from Computational Chemistry. The N-and V-Representability Problems" is listed. Http:/ www.nap.edu/openbook.php? Unfortunately, only an incomplete set of necessary conditions are known, but these are already so complex that further work in this area has been abandoned by chemists. Mathematical challenges from theoretical / computa.
Nakata, Maho's research blog: Quantum Marginals and Density Matrices Workshop in Toronto 2009
http://maho-research.blogspot.com/2009/06/quantum-marginals-and-density-matrices_24.html
Quantum Marginals and Density Matrices Workshop in Toronto 2009. After a long thought, I decided to go to Canada to attend this conference. I have a presentation in 7/25, so I'll be Canada on 7/27 16:00. I'll miss some important. Presentations. If possible I'll have a talk. Why 1-RDM doesnt matter? Quantum Marginals and Density Matrices Workshop in. Quantum Marginals and Density Matrices Workshop in. Mpack: multiple precision arithmetic version of BL. Multiple precision arithmetic version of semidefin.
Nakata, Maho's research blog: Please cite J. Chem. Phys. 114, 8282 (2001) in "Frontiers in electronic structure theory"
http://maho-research.blogspot.com/2010/06/please-cite-j-chem-phys-114-8282-2001.html
Please cite J. Chem. Phys. 114, 8282 (2001) in "Frontiers in electronic structure theory". Recent article by Prof. David Sherrill "Frontiers in electronic structure theory", J. Chem. Phys 132, 110902 (2010). Lacks important citation on the direct determination of second-order reduced density matrix. Following part is not appropriate. Fortunately, the discovery. Of additional N-representability constraints is now allowing. Accurate computations of molecular energies directly from. After that, at least Maz...
Nakata, Maho's research blog: 6月 2009
http://maho-research.blogspot.com/2009_06_01_archive.html
The ground state of 2-RDM should lie on the boundary of N-representable cone. So what about the excited state 2-RDM? Yasuda-sensei showed that there are many wavefunctions that reduces to the same 2-RDM which correspond to an excited state wavefunction in 2002. Why 1-RDM doesn't matter? Usually molecules have even number of electrons, the ground state is not degenrated, and occupy same orbital but different spin. In this case, Darwin Smith's theorem applies, thus problem can be very simplified. At CSC200...
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Nakata, Maho's research blog
Please cite J. Chem. Phys. 114, 8282 (2001) in "Frontiers in electronic structure theory". Recent article by Prof. David Sherrill "Frontiers in electronic structure theory", J. Chem. Phys 132, 110902 (2010). Lacks important citation on the direct determination of second-order reduced density matrix. Following part is not appropriate. Fortunately, the discovery. Of additional N-representability constraints is now allowing. Accurate computations of molecular energies directly from. After that, at least Maz...
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