Osamu Hino - Academia.edu (original) (raw)
Papers by Osamu Hino
分子科学討論会講演プログラム&要旨(Web), 2008
International polymer science and technology, Feb 1, 2017
Application of the transcorrelated Hamiltonian to the linearized coupled cluster singles and doub... more Application of the transcorrelated Hamiltonian to the linearized coupled cluster singles and doubles model
Journal of the American Ceramic Society, 2021
To understand the role of phosphate ester dispersant, we investigated the rheology of a BaTiO 3 s... more To understand the role of phosphate ester dispersant, we investigated the rheology of a BaTiO 3 slurry. For the model case, a coarse-grain molecular dynamics (CGMD) simulation was performed with the butyral polymer didodecyl hydrogen phosphate (DHP), in the toluene/ethanol solvent. By systematically analyzing the effect of DHP from an atomic-scale first principle and from all-atom MD to micro-scale CGMD simulation, we investigated how the adsorption of a DHP dispersant on a BaTiO 3 surface affects the microstructure rheology of a BaTiO 3 slurry. The first-principle and all-atom MD simulation suggests that DHP molecules prefer to locate near the BaTiO 3 surface. CGMD simulation shows a reduction in viscosity with an increase in dispersants, suggesting that the dispersant population near the BaTiO 3 surface plays a key role in controlling the rheology of the BaTiO 3 slurry. In this study, we propose an approach for understanding the BaTiO 3 slurry with molecular-level simulations, which would be a useful tool for efficient optimization of slurry preparation. I. INTRODUCTION With the development of electronic equipment, including mobile phones and that for electric vehicles, and the rapid increase in its production quantities in the past seva) Electronic mail:
Aps Meeting Abstracts, Mar 1, 2007
International Journal of Molecular Sciences, 2002
We recently developed an explicitly correlated method using the transcorrelated Hamiltonian, whic... more We recently developed an explicitly correlated method using the transcorrelated Hamiltonian, which is preliminarily parameterized in such a way that the Coulomb repulsion is compensated at short inter-electronic distances. The extra part of the effective Hamiltonian features short-ranged, size-consistent, and state-universal. The localized and frozen nature of the correlation factor makes the enormous three-body interaction less important and enables us to bypass the complex nonlinear optimization. We review the basic strategy of the method mainly focusing on the applications to single-reference many electron theories using modified Møller-Plesset partitioning and biorthogonal orbitals. Benchmark calculations are performed for 10-electron systems with a series of basis sets.
Physical Review Letters, 1996
We have found a polaron ordered phase in low-doping rate La 12x Sr x MnO 3 (x 0.10 and 0.15) by n... more We have found a polaron ordered phase in low-doping rate La 12x Sr x MnO 3 (x 0.10 and 0.15) by neutron scattering study. The onset temperature of the polaron order coincides with the point of resistivity upturn. The periodicity of the hole lattice is commensurate to the structural lattice translation, the unit cell being given by 2a 3 2b 3 4c in cubic perovskite basis. The nominal hole concentration corresponding to this periodicity is n 0.125. The polaron lattice seems to have the tendency to lock into this commensurate structure within a finite concentration range around the nominal value of x 0.125. [S0031-9007(96)00669-2]
Physica B: Condensed Matter, 1997
ABSTRACT
The Journal of Chemical Physics, 2005
The recently developed [P. Piecuch and M. Wloch, J. Chem. Phys.123, 224105 (2005)] size-extensive... more The recently developed [P. Piecuch and M. Wloch, J. Chem. Phys.123, 224105 (2005)] size-extensive left eigenstate completely renormalized (CR) coupled-cluster (CC) singles (S), doubles (D), and noniterative triples (T) approach, termed CR-CC(2,3) and abbreviated in this paper as CCL, is compared with the full configuration interaction (FCI) method for all possible types of single bond-breaking reactions between C, H, Si, and Cl (except H2) and the H2SiSiH2 double bond-breaking reaction. The CCL method is in excellent agreement with FCI in the entire region R=1-3Re for all of the studied single bond-breaking reactions, whereR and Re are the bond distance and the equilibrium bond length, respectively. The CCL method recovers the FCI results to within approximately 1mhartree in the region R=1-3Reof the H-SiH3, H-Cl, H3Si-SiH3, Cl-CH3, H-CH3, and H3C-SiH3bonds. The maximum errors are −2.1, 1.6, and 1.6mhartree in the R=1-3Re region of the H3C-CH3, Cl-Cl, and H3Si-Clbonds, respectively, while the discrepancy for the H2SiSiH2 double bond-breaking reaction is 6.6 (8.5)mhartree at R=2(3)Re. CCL also predicts more accurate relative energies than the conventional CCSD and CCSD(T) approaches, and the predecessor of CR-CC(2,3) termed CR-CCSD(T).
The Journal of Chemical Physics, 2004
We apply the singular value decomposition to compress the degrees of freedom of T 3 amplitude for... more We apply the singular value decomposition to compress the degrees of freedom of T 3 amplitude for the CCSDT-1 method ͑compressed CCSDT-1͒. This method enables us to make the number of the T 3 amplitudes less than that of the T 2 amplitudes, making CCSDT-1 calculations much less expensive without losing accuracy. We perform test calculations on some atoms and molecules to investigate the applicability of this method. Computational results for the electronic energies as well as timings of these calculations are presented.
The Journal of Chemical Physics, 2006
To assess the separation of dynamic and nondynamic correlations and orbital choice, we calculate ... more To assess the separation of dynamic and nondynamic correlations and orbital choice, we calculate the molecular structure and harmonic vibrational frequencies of ozone with the recently developed tailored coupled cluster singles and doubles method ͑TCCSD͒. We employ the Hartree-Fock and complete active space ͑CAS͒ self-consistent field ͑SCF͒ orbitals to perform TCCSD calculations. When using the Hartree-Fock orbitals, it is difficult to reproduce the experimental vibrational frequency of the asymmetric stretching mode. On the other hand, the TCCSD based on the CASSCF orbitals in a correlation consistent polarized valence triple zeta basis yields excellent results with the two symmetric vibrations differing from the experimental harmonic values by 2 cm −1 and the asymmetric vibration differing by 9 cm −1 .
The Journal of Chemical Physics, 2001
A biorthogonal formulation is applied to the non-Hermite transcorrelated Hamiltonian, which treat... more A biorthogonal formulation is applied to the non-Hermite transcorrelated Hamiltonian, which treats a large amount of the dynamic correlation effects implicitly. We introduce biorthogonal canonical orbitals diagonalizing the non-Hermitian Fock operator. We also formulate many-body perturbation theory for the transcorrelated Hamiltonian. The biorthogonal self-consistent field followed by the second order perturbation theory are applied to some pilot calculations including small atoms and molecules.
Chemical Physics Letters, 2002
Explicitly correlated calculations using the transcorrelated Hamiltonian are performed at the lev... more Explicitly correlated calculations using the transcorrelated Hamiltonian are performed at the level of linearized coupled cluster (LCC) theory. Two different reference functions are employed in the calculations and the results are compared with those of the conventional LCC. The application to the water molecule shows a markedly better convergence of the correlation energies when the transcorrelated Hamiltonian is used than in the conventional approach. We also present results for some other ten-electron systems, Ne, HF, NH 3 , and CH 4 .
The Journal of Chemical Physics, 2003
We present a method for the approximate solution of the coupled-cluster ͑CC͒ equation, based upon... more We present a method for the approximate solution of the coupled-cluster ͑CC͒ equation, based upon the singular value decomposition ͑SVD͒. The key idea of this method is that we use SVD for the cluster amplitudes to exploit the physically important states in the CC equation. This method enables us to significantly reduce the computational requirements for CC calculations without losing the essence of the method. Relationships to the density matrix renormalization group theory and the local correlation methods are mentioned. We perform pilot calculations on some atoms and molecules to investigate the applicability of the method.
The Proceedings of The Computational Mechanics Conference
Here we report a new ab-initio model for molecular conductance in the Coulomb blockade regime usi... more Here we report a new ab-initio model for molecular conductance in the Coulomb blockade regime using unrestricted Hartree-Fock theory within the non-equilibrium Greens function (NEGF) formalism. We demonstrate calculations on recent experimentally studied transition metal complexes, studying the effect of gating on current and the corresponding Coulomb blockade effects.
Physical Review Letters, 1996
We have found a polaron ordered phase in low-doping rate La 1-x Sr x MnO 3 ( x = 0.10 and 0.15) b... more We have found a polaron ordered phase in low-doping rate La 1-x Sr x MnO 3 ( x = 0.10 and 0.15) by neutron scattering study. The onset temperature of the polaron order coincides with the point of resistivity upturn. The periodicity of the hole lattice is commensurate to the ...
Physica B-condensed Matter, 1998
We have found charge ordering in perovskite-type manganese oxides at low-carrier-doping region in... more We have found charge ordering in perovskite-type manganese oxides at low-carrier-doping region in neutron diffraction experiments. In La1-xSrxMnO3 (x=0.1 and 0.15), we observed superlattice reflections at commensurate positions and the onset temperature Tp of the superlattice structure coincides with the low-temperature metal-to-insulator transition point. Pr1-xCaxMnO3 compounds are also studied at the stoichiometric concentration of x=0.25. We observed diffuse satellite peaks indicating the existence of new charge-ordered state at this concentration.
分子科学討論会講演プログラム&要旨(Web), 2008
International polymer science and technology, Feb 1, 2017
Application of the transcorrelated Hamiltonian to the linearized coupled cluster singles and doub... more Application of the transcorrelated Hamiltonian to the linearized coupled cluster singles and doubles model
Journal of the American Ceramic Society, 2021
To understand the role of phosphate ester dispersant, we investigated the rheology of a BaTiO 3 s... more To understand the role of phosphate ester dispersant, we investigated the rheology of a BaTiO 3 slurry. For the model case, a coarse-grain molecular dynamics (CGMD) simulation was performed with the butyral polymer didodecyl hydrogen phosphate (DHP), in the toluene/ethanol solvent. By systematically analyzing the effect of DHP from an atomic-scale first principle and from all-atom MD to micro-scale CGMD simulation, we investigated how the adsorption of a DHP dispersant on a BaTiO 3 surface affects the microstructure rheology of a BaTiO 3 slurry. The first-principle and all-atom MD simulation suggests that DHP molecules prefer to locate near the BaTiO 3 surface. CGMD simulation shows a reduction in viscosity with an increase in dispersants, suggesting that the dispersant population near the BaTiO 3 surface plays a key role in controlling the rheology of the BaTiO 3 slurry. In this study, we propose an approach for understanding the BaTiO 3 slurry with molecular-level simulations, which would be a useful tool for efficient optimization of slurry preparation. I. INTRODUCTION With the development of electronic equipment, including mobile phones and that for electric vehicles, and the rapid increase in its production quantities in the past seva) Electronic mail:
Aps Meeting Abstracts, Mar 1, 2007
International Journal of Molecular Sciences, 2002
We recently developed an explicitly correlated method using the transcorrelated Hamiltonian, whic... more We recently developed an explicitly correlated method using the transcorrelated Hamiltonian, which is preliminarily parameterized in such a way that the Coulomb repulsion is compensated at short inter-electronic distances. The extra part of the effective Hamiltonian features short-ranged, size-consistent, and state-universal. The localized and frozen nature of the correlation factor makes the enormous three-body interaction less important and enables us to bypass the complex nonlinear optimization. We review the basic strategy of the method mainly focusing on the applications to single-reference many electron theories using modified Møller-Plesset partitioning and biorthogonal orbitals. Benchmark calculations are performed for 10-electron systems with a series of basis sets.
Physical Review Letters, 1996
We have found a polaron ordered phase in low-doping rate La 12x Sr x MnO 3 (x 0.10 and 0.15) by n... more We have found a polaron ordered phase in low-doping rate La 12x Sr x MnO 3 (x 0.10 and 0.15) by neutron scattering study. The onset temperature of the polaron order coincides with the point of resistivity upturn. The periodicity of the hole lattice is commensurate to the structural lattice translation, the unit cell being given by 2a 3 2b 3 4c in cubic perovskite basis. The nominal hole concentration corresponding to this periodicity is n 0.125. The polaron lattice seems to have the tendency to lock into this commensurate structure within a finite concentration range around the nominal value of x 0.125. [S0031-9007(96)00669-2]
Physica B: Condensed Matter, 1997
ABSTRACT
The Journal of Chemical Physics, 2005
The recently developed [P. Piecuch and M. Wloch, J. Chem. Phys.123, 224105 (2005)] size-extensive... more The recently developed [P. Piecuch and M. Wloch, J. Chem. Phys.123, 224105 (2005)] size-extensive left eigenstate completely renormalized (CR) coupled-cluster (CC) singles (S), doubles (D), and noniterative triples (T) approach, termed CR-CC(2,3) and abbreviated in this paper as CCL, is compared with the full configuration interaction (FCI) method for all possible types of single bond-breaking reactions between C, H, Si, and Cl (except H2) and the H2SiSiH2 double bond-breaking reaction. The CCL method is in excellent agreement with FCI in the entire region R=1-3Re for all of the studied single bond-breaking reactions, whereR and Re are the bond distance and the equilibrium bond length, respectively. The CCL method recovers the FCI results to within approximately 1mhartree in the region R=1-3Reof the H-SiH3, H-Cl, H3Si-SiH3, Cl-CH3, H-CH3, and H3C-SiH3bonds. The maximum errors are −2.1, 1.6, and 1.6mhartree in the R=1-3Re region of the H3C-CH3, Cl-Cl, and H3Si-Clbonds, respectively, while the discrepancy for the H2SiSiH2 double bond-breaking reaction is 6.6 (8.5)mhartree at R=2(3)Re. CCL also predicts more accurate relative energies than the conventional CCSD and CCSD(T) approaches, and the predecessor of CR-CC(2,3) termed CR-CCSD(T).
The Journal of Chemical Physics, 2004
We apply the singular value decomposition to compress the degrees of freedom of T 3 amplitude for... more We apply the singular value decomposition to compress the degrees of freedom of T 3 amplitude for the CCSDT-1 method ͑compressed CCSDT-1͒. This method enables us to make the number of the T 3 amplitudes less than that of the T 2 amplitudes, making CCSDT-1 calculations much less expensive without losing accuracy. We perform test calculations on some atoms and molecules to investigate the applicability of this method. Computational results for the electronic energies as well as timings of these calculations are presented.
The Journal of Chemical Physics, 2006
To assess the separation of dynamic and nondynamic correlations and orbital choice, we calculate ... more To assess the separation of dynamic and nondynamic correlations and orbital choice, we calculate the molecular structure and harmonic vibrational frequencies of ozone with the recently developed tailored coupled cluster singles and doubles method ͑TCCSD͒. We employ the Hartree-Fock and complete active space ͑CAS͒ self-consistent field ͑SCF͒ orbitals to perform TCCSD calculations. When using the Hartree-Fock orbitals, it is difficult to reproduce the experimental vibrational frequency of the asymmetric stretching mode. On the other hand, the TCCSD based on the CASSCF orbitals in a correlation consistent polarized valence triple zeta basis yields excellent results with the two symmetric vibrations differing from the experimental harmonic values by 2 cm −1 and the asymmetric vibration differing by 9 cm −1 .
The Journal of Chemical Physics, 2001
A biorthogonal formulation is applied to the non-Hermite transcorrelated Hamiltonian, which treat... more A biorthogonal formulation is applied to the non-Hermite transcorrelated Hamiltonian, which treats a large amount of the dynamic correlation effects implicitly. We introduce biorthogonal canonical orbitals diagonalizing the non-Hermitian Fock operator. We also formulate many-body perturbation theory for the transcorrelated Hamiltonian. The biorthogonal self-consistent field followed by the second order perturbation theory are applied to some pilot calculations including small atoms and molecules.
Chemical Physics Letters, 2002
Explicitly correlated calculations using the transcorrelated Hamiltonian are performed at the lev... more Explicitly correlated calculations using the transcorrelated Hamiltonian are performed at the level of linearized coupled cluster (LCC) theory. Two different reference functions are employed in the calculations and the results are compared with those of the conventional LCC. The application to the water molecule shows a markedly better convergence of the correlation energies when the transcorrelated Hamiltonian is used than in the conventional approach. We also present results for some other ten-electron systems, Ne, HF, NH 3 , and CH 4 .
The Journal of Chemical Physics, 2003
We present a method for the approximate solution of the coupled-cluster ͑CC͒ equation, based upon... more We present a method for the approximate solution of the coupled-cluster ͑CC͒ equation, based upon the singular value decomposition ͑SVD͒. The key idea of this method is that we use SVD for the cluster amplitudes to exploit the physically important states in the CC equation. This method enables us to significantly reduce the computational requirements for CC calculations without losing the essence of the method. Relationships to the density matrix renormalization group theory and the local correlation methods are mentioned. We perform pilot calculations on some atoms and molecules to investigate the applicability of the method.
The Proceedings of The Computational Mechanics Conference
Here we report a new ab-initio model for molecular conductance in the Coulomb blockade regime usi... more Here we report a new ab-initio model for molecular conductance in the Coulomb blockade regime using unrestricted Hartree-Fock theory within the non-equilibrium Greens function (NEGF) formalism. We demonstrate calculations on recent experimentally studied transition metal complexes, studying the effect of gating on current and the corresponding Coulomb blockade effects.
Physical Review Letters, 1996
We have found a polaron ordered phase in low-doping rate La 1-x Sr x MnO 3 ( x = 0.10 and 0.15) b... more We have found a polaron ordered phase in low-doping rate La 1-x Sr x MnO 3 ( x = 0.10 and 0.15) by neutron scattering study. The onset temperature of the polaron order coincides with the point of resistivity upturn. The periodicity of the hole lattice is commensurate to the ...
Physica B-condensed Matter, 1998
We have found charge ordering in perovskite-type manganese oxides at low-carrier-doping region in... more We have found charge ordering in perovskite-type manganese oxides at low-carrier-doping region in neutron diffraction experiments. In La1-xSrxMnO3 (x=0.1 and 0.15), we observed superlattice reflections at commensurate positions and the onset temperature Tp of the superlattice structure coincides with the low-temperature metal-to-insulator transition point. Pr1-xCaxMnO3 compounds are also studied at the stoichiometric concentration of x=0.25. We observed diffuse satellite peaks indicating the existence of new charge-ordered state at this concentration.