The Experts below are selected from a list of 1830564 Experts worldwide ranked by ideXlab platform
J P Draayer - One of the best experts on this subject based on the ideXlab platform.
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symmetry guided large scale shell Model Theory
arXiv: Nuclear Theory, 2016Co-Authors: K D Launey, Tomas Dytrych, J P DraayerAbstract:In this review, we present a symmetry-guided strategy that utilizes exact as well as partial symmetries for enabling a deeper understanding of and advancing ab initio studies for determining the microscopic structure of atomic nuclei. These symmetries expose physically relevant degrees of freedom that, for large-scale calculations with QCD-inspired interactions, allow the Model space size to be reduced through a very structured selection of the basis states to physically relevant subspaces. This can guide explorations of simple patterns in nuclei and how they emerge from first principles, as well as extensions of the Theory beyond current limitations toward heavier nuclei and larger Model spaces. This is illustrated for the ab initio symmetry-adapted no-core shell Model (SA-NCSM) and two significant underlying symmetries, the symplectic Sp(3,R) group and its deformation-related SU(3) subgroup. We review the broad scope of nuclei, where these symmetries have been found to play a key role: from light to intermediate-mass nuclei, based on first-principle explorations; through the Hoyle state in C-12, within a no-core shell-Model perspective; up to strongly deformed species of the rare-earth and actinide regions, as investigated in earlier studies. A complementary picture, driven by symmetries dual to Sp(3,R), is also discussed. We briefly review symmetry-guided techniques that prove useful in various nuclear-Theory Models, such as Elliott Model, ab initio SA-NCSM, symplectic Model, pseudo-SU(3) and pseudo-symplectic Models, ab initio hyperspherical harmonics method, ab initio lattice effective field Theory, exact pairing-plus-shell Model approaches, and cluster Models. Important implications of these approaches that have deepened our understanding of emergent phenomena in nuclei, such as enhanced collectivity, giant resonances, pairing, halo, and clustering, are discussed.
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symmetry guided large scale shell Model Theory
Progress in Particle and Nuclear Physics, 2016Co-Authors: K D Launey, Tomas Dytrych, J P DraayerAbstract:Abstract In this review, we present a symmetry-guided strategy that utilizes exact as well as partial symmetries for enabling a deeper understanding of and advancing ab initio studies for determining the microscopic structure of atomic nuclei. These symmetries expose physically relevant degrees of freedom that, for large-scale calculations with QCD-inspired interactions, allow the Model space size to be reduced through a very structured selection of the basis states to physically relevant subspaces. This can guide explorations of simple patterns in nuclei and how they emerge from first principles, as well as extensions of the Theory beyond current limitations toward heavier nuclei and larger Model spaces. This is illustrated for the ab initio symmetry-adapted no-core shell Model (SA-NCSM) and two significant underlying symmetries, the symplectic Sp ( 3 , R ) group and its deformation-related SU ( 3 ) subgroup. We review the broad scope of nuclei, where these symmetries have been found to play a key role—from the light p -shell systems, such as 6 Li, 8 B, 8 Be, 12 C, and 16 O, and s d -shell nuclei exemplified by 20 Ne, based on first-principle explorations; through the Hoyle state in 12 C and enhanced collectivity in intermediate-mass nuclei, within a no-core shell-Model perspective; up to strongly deformed species of the rare-earth and actinide regions, as investigated in earlier studies. A complementary picture, driven by symmetries dual to Sp ( 3 , R ) , is also discussed. We briefly review symmetry-guided techniques that prove useful in various nuclear-Theory Models, such as Elliott Model, ab initio SA-NCSM, symplectic Model, pseudo- SU ( 3 ) and pseudo-symplectic Models, ab initio hyperspherical harmonics method, ab initio lattice effective field Theory, exact pairing–plus–shell Model approaches, and cluster Models, including the resonating-group method. Important implications of these approaches that have deepened our understanding of emergent phenomena in nuclei, such as enhanced collectivity, giant resonances, pairing, halo, and clustering, are discussed, with a focus on emergent patterns in the framework of the ab initio SA-NCSM with no a priori assumptions.
Norio Yoshida - One of the best experts on this subject based on the ideXlab platform.
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Solvation dynamics in electronically polarizable solvents: Theoretical treatment using solvent-polarizable three-dimensional reference interaction-site Model Theory combined with time-dependent density functional Theory.
The Journal of chemical physics, 2021Co-Authors: Tsuyoshi Yamaguchi, Norio YoshidaAbstract:The Theory of solvation structure in an electronically polarizable solvent recently proposed by us, referred to as the "solvent-polarizable three-dimensional reference interaction-site Model Theory," is extended to dynamics in this study through the combination with time-dependent density functional Theory. Test calculations are performed on Model charge-transfer systems in water, and the effects of electronic polarizability on solvation dynamics are examined. The electronic polarizability slightly retards the solvation dynamics. This is ascribed to the decrease in the curvature of the nonequilibrium free energy profile along the solvation coordinate. The solvent relaxation is bimodal, and the faster and the slower modes are assigned to the reorientational and the translational modes, respectively, as was already reported by the surrogate Theory combined with the site-site Smoluchowski-Vlasov equation. The relaxation path along the solvation coordinate is a little higher than the minimum free energy path because the translational mode is fixed in the time scale of the reorientational relaxation.
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nonequilibrium free energy profile of charge transfer reaction in polarizable solvent studied using solvent polarizable three dimensional reference interaction site Model Theory
Journal of Chemical Physics, 2020Co-Authors: Tsuyoshi Yamaguchi, Norio YoshidaAbstract:The effects of the electronic polarization of solvent on the nonequilibrium free-energy profiles of charge-transfer reactions were studied using integral equation Theory. Employing the solvent-polarizable three-dimensional reference interaction-site Model Theory, recently proposed by us, we first present a theoretical formalism that gives the free-energy profile in polarizable solvents. We then perform numerical calculations on three Model systems. We demonstrate that electronic polarization of the solvent alters the solvent reorganization energy in two different ways. The first is the reorganization of the equilibrium solvation structure through the modification of the solute-solvent interaction, and the second is the stabilization of the nonequilibrium solvent fluctuation through the electronic polarization. The former increases, whereas the latter decreases the reorganization energy. In our Model calculations, the solvent reorganization energy is reduced because the latter makes a larger contribution than does the former.
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development of a solvent polarizable three dimensional reference interaction site Model Theory
Journal of Chemical Physics, 2020Co-Authors: Norio Yoshida, Tsuyoshi YamaguchiAbstract:Solvent polarization around a polar solute molecule plays an essential role in determining the electronic and thermodynamic properties of solutions. In this study, a solvent-polarizable Model in response to solute polarization is proposed, which is coupled with a three-dimensional reference interaction-site Model Theory. The charge-response kernel is used to describe solvent polarizability, and four different coupling schemes are assessed. The most feasible behavior scheme among them is the one that incorporates responses not only to solute polarization but also to solute-induced solvent polarization. The numerical results indicated that solvent molecules near the polar solute show significant polarization, and therefore, the Model proposed here is useful for considering the solvation process and thermodynamics of polar solute molecules.
K D Launey - One of the best experts on this subject based on the ideXlab platform.
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symmetry guided large scale shell Model Theory
arXiv: Nuclear Theory, 2016Co-Authors: K D Launey, Tomas Dytrych, J P DraayerAbstract:In this review, we present a symmetry-guided strategy that utilizes exact as well as partial symmetries for enabling a deeper understanding of and advancing ab initio studies for determining the microscopic structure of atomic nuclei. These symmetries expose physically relevant degrees of freedom that, for large-scale calculations with QCD-inspired interactions, allow the Model space size to be reduced through a very structured selection of the basis states to physically relevant subspaces. This can guide explorations of simple patterns in nuclei and how they emerge from first principles, as well as extensions of the Theory beyond current limitations toward heavier nuclei and larger Model spaces. This is illustrated for the ab initio symmetry-adapted no-core shell Model (SA-NCSM) and two significant underlying symmetries, the symplectic Sp(3,R) group and its deformation-related SU(3) subgroup. We review the broad scope of nuclei, where these symmetries have been found to play a key role: from light to intermediate-mass nuclei, based on first-principle explorations; through the Hoyle state in C-12, within a no-core shell-Model perspective; up to strongly deformed species of the rare-earth and actinide regions, as investigated in earlier studies. A complementary picture, driven by symmetries dual to Sp(3,R), is also discussed. We briefly review symmetry-guided techniques that prove useful in various nuclear-Theory Models, such as Elliott Model, ab initio SA-NCSM, symplectic Model, pseudo-SU(3) and pseudo-symplectic Models, ab initio hyperspherical harmonics method, ab initio lattice effective field Theory, exact pairing-plus-shell Model approaches, and cluster Models. Important implications of these approaches that have deepened our understanding of emergent phenomena in nuclei, such as enhanced collectivity, giant resonances, pairing, halo, and clustering, are discussed.
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symmetry guided large scale shell Model Theory
Progress in Particle and Nuclear Physics, 2016Co-Authors: K D Launey, Tomas Dytrych, J P DraayerAbstract:Abstract In this review, we present a symmetry-guided strategy that utilizes exact as well as partial symmetries for enabling a deeper understanding of and advancing ab initio studies for determining the microscopic structure of atomic nuclei. These symmetries expose physically relevant degrees of freedom that, for large-scale calculations with QCD-inspired interactions, allow the Model space size to be reduced through a very structured selection of the basis states to physically relevant subspaces. This can guide explorations of simple patterns in nuclei and how they emerge from first principles, as well as extensions of the Theory beyond current limitations toward heavier nuclei and larger Model spaces. This is illustrated for the ab initio symmetry-adapted no-core shell Model (SA-NCSM) and two significant underlying symmetries, the symplectic Sp ( 3 , R ) group and its deformation-related SU ( 3 ) subgroup. We review the broad scope of nuclei, where these symmetries have been found to play a key role—from the light p -shell systems, such as 6 Li, 8 B, 8 Be, 12 C, and 16 O, and s d -shell nuclei exemplified by 20 Ne, based on first-principle explorations; through the Hoyle state in 12 C and enhanced collectivity in intermediate-mass nuclei, within a no-core shell-Model perspective; up to strongly deformed species of the rare-earth and actinide regions, as investigated in earlier studies. A complementary picture, driven by symmetries dual to Sp ( 3 , R ) , is also discussed. We briefly review symmetry-guided techniques that prove useful in various nuclear-Theory Models, such as Elliott Model, ab initio SA-NCSM, symplectic Model, pseudo- SU ( 3 ) and pseudo-symplectic Models, ab initio hyperspherical harmonics method, ab initio lattice effective field Theory, exact pairing–plus–shell Model approaches, and cluster Models, including the resonating-group method. Important implications of these approaches that have deepened our understanding of emergent phenomena in nuclei, such as enhanced collectivity, giant resonances, pairing, halo, and clustering, are discussed, with a focus on emergent patterns in the framework of the ab initio SA-NCSM with no a priori assumptions.
Tsuyoshi Yamaguchi - One of the best experts on this subject based on the ideXlab platform.
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Solvation dynamics in electronically polarizable solvents: Theoretical treatment using solvent-polarizable three-dimensional reference interaction-site Model Theory combined with time-dependent density functional Theory.
The Journal of chemical physics, 2021Co-Authors: Tsuyoshi Yamaguchi, Norio YoshidaAbstract:The Theory of solvation structure in an electronically polarizable solvent recently proposed by us, referred to as the "solvent-polarizable three-dimensional reference interaction-site Model Theory," is extended to dynamics in this study through the combination with time-dependent density functional Theory. Test calculations are performed on Model charge-transfer systems in water, and the effects of electronic polarizability on solvation dynamics are examined. The electronic polarizability slightly retards the solvation dynamics. This is ascribed to the decrease in the curvature of the nonequilibrium free energy profile along the solvation coordinate. The solvent relaxation is bimodal, and the faster and the slower modes are assigned to the reorientational and the translational modes, respectively, as was already reported by the surrogate Theory combined with the site-site Smoluchowski-Vlasov equation. The relaxation path along the solvation coordinate is a little higher than the minimum free energy path because the translational mode is fixed in the time scale of the reorientational relaxation.
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nonequilibrium free energy profile of charge transfer reaction in polarizable solvent studied using solvent polarizable three dimensional reference interaction site Model Theory
Journal of Chemical Physics, 2020Co-Authors: Tsuyoshi Yamaguchi, Norio YoshidaAbstract:The effects of the electronic polarization of solvent on the nonequilibrium free-energy profiles of charge-transfer reactions were studied using integral equation Theory. Employing the solvent-polarizable three-dimensional reference interaction-site Model Theory, recently proposed by us, we first present a theoretical formalism that gives the free-energy profile in polarizable solvents. We then perform numerical calculations on three Model systems. We demonstrate that electronic polarization of the solvent alters the solvent reorganization energy in two different ways. The first is the reorganization of the equilibrium solvation structure through the modification of the solute-solvent interaction, and the second is the stabilization of the nonequilibrium solvent fluctuation through the electronic polarization. The former increases, whereas the latter decreases the reorganization energy. In our Model calculations, the solvent reorganization energy is reduced because the latter makes a larger contribution than does the former.
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development of a solvent polarizable three dimensional reference interaction site Model Theory
Journal of Chemical Physics, 2020Co-Authors: Norio Yoshida, Tsuyoshi YamaguchiAbstract:Solvent polarization around a polar solute molecule plays an essential role in determining the electronic and thermodynamic properties of solutions. In this study, a solvent-polarizable Model in response to solute polarization is proposed, which is coupled with a three-dimensional reference interaction-site Model Theory. The charge-response kernel is used to describe solvent polarizability, and four different coupling schemes are assessed. The most feasible behavior scheme among them is the one that incorporates responses not only to solute polarization but also to solute-induced solvent polarization. The numerical results indicated that solvent molecules near the polar solute show significant polarization, and therefore, the Model proposed here is useful for considering the solvation process and thermodynamics of polar solute molecules.
Tomas Dytrych - One of the best experts on this subject based on the ideXlab platform.
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symmetry guided large scale shell Model Theory
arXiv: Nuclear Theory, 2016Co-Authors: K D Launey, Tomas Dytrych, J P DraayerAbstract:In this review, we present a symmetry-guided strategy that utilizes exact as well as partial symmetries for enabling a deeper understanding of and advancing ab initio studies for determining the microscopic structure of atomic nuclei. These symmetries expose physically relevant degrees of freedom that, for large-scale calculations with QCD-inspired interactions, allow the Model space size to be reduced through a very structured selection of the basis states to physically relevant subspaces. This can guide explorations of simple patterns in nuclei and how they emerge from first principles, as well as extensions of the Theory beyond current limitations toward heavier nuclei and larger Model spaces. This is illustrated for the ab initio symmetry-adapted no-core shell Model (SA-NCSM) and two significant underlying symmetries, the symplectic Sp(3,R) group and its deformation-related SU(3) subgroup. We review the broad scope of nuclei, where these symmetries have been found to play a key role: from light to intermediate-mass nuclei, based on first-principle explorations; through the Hoyle state in C-12, within a no-core shell-Model perspective; up to strongly deformed species of the rare-earth and actinide regions, as investigated in earlier studies. A complementary picture, driven by symmetries dual to Sp(3,R), is also discussed. We briefly review symmetry-guided techniques that prove useful in various nuclear-Theory Models, such as Elliott Model, ab initio SA-NCSM, symplectic Model, pseudo-SU(3) and pseudo-symplectic Models, ab initio hyperspherical harmonics method, ab initio lattice effective field Theory, exact pairing-plus-shell Model approaches, and cluster Models. Important implications of these approaches that have deepened our understanding of emergent phenomena in nuclei, such as enhanced collectivity, giant resonances, pairing, halo, and clustering, are discussed.
-
symmetry guided large scale shell Model Theory
Progress in Particle and Nuclear Physics, 2016Co-Authors: K D Launey, Tomas Dytrych, J P DraayerAbstract:Abstract In this review, we present a symmetry-guided strategy that utilizes exact as well as partial symmetries for enabling a deeper understanding of and advancing ab initio studies for determining the microscopic structure of atomic nuclei. These symmetries expose physically relevant degrees of freedom that, for large-scale calculations with QCD-inspired interactions, allow the Model space size to be reduced through a very structured selection of the basis states to physically relevant subspaces. This can guide explorations of simple patterns in nuclei and how they emerge from first principles, as well as extensions of the Theory beyond current limitations toward heavier nuclei and larger Model spaces. This is illustrated for the ab initio symmetry-adapted no-core shell Model (SA-NCSM) and two significant underlying symmetries, the symplectic Sp ( 3 , R ) group and its deformation-related SU ( 3 ) subgroup. We review the broad scope of nuclei, where these symmetries have been found to play a key role—from the light p -shell systems, such as 6 Li, 8 B, 8 Be, 12 C, and 16 O, and s d -shell nuclei exemplified by 20 Ne, based on first-principle explorations; through the Hoyle state in 12 C and enhanced collectivity in intermediate-mass nuclei, within a no-core shell-Model perspective; up to strongly deformed species of the rare-earth and actinide regions, as investigated in earlier studies. A complementary picture, driven by symmetries dual to Sp ( 3 , R ) , is also discussed. We briefly review symmetry-guided techniques that prove useful in various nuclear-Theory Models, such as Elliott Model, ab initio SA-NCSM, symplectic Model, pseudo- SU ( 3 ) and pseudo-symplectic Models, ab initio hyperspherical harmonics method, ab initio lattice effective field Theory, exact pairing–plus–shell Model approaches, and cluster Models, including the resonating-group method. Important implications of these approaches that have deepened our understanding of emergent phenomena in nuclei, such as enhanced collectivity, giant resonances, pairing, halo, and clustering, are discussed, with a focus on emergent patterns in the framework of the ab initio SA-NCSM with no a priori assumptions.
