The Ab-initio and charge density analysis of Au and thiol substituted DicyclopentylCyclohexan (DC... more The Ab-initio and charge density analysis of Au and thiol substituted DicyclopentylCyclohexan (DCC) molecular nanowire, was carried out using high level Density Functional Theory (DFT) with the help of LANL2DZ basis set coupled with the Bader’s theory of atoms in molecules . All the studies were carried out in the presence of an applied electric field which is gradually increasing from 0.05–0.26VÅ −1 . The effect of the applied electric field on the geometrical and the topological analysis of the molecular wire is thoroughly made and studies were made to charcterise the bonds, especially the terminal bonds, which shows ionic nature. The variation in the dipole moment as a consequence of the polarization caused by the applied EF is thoroughly studied. HOMO-LUMO analysis was carried out to determine the way the molecule interacts with other species which may initiates the conductivity. The I–V characteristics of the molecule have been studied for various applied fields for finding the...
The bond topological analysis of Cyclotrimethylene-trinitramine (RDX) energetic molecule has been... more The bond topological analysis of Cyclotrimethylene-trinitramine (RDX) energetic molecule has been carried out for the wave function obtained from the ab initio and DFT methods of quantum chemical calculations. The geometrical parameters of all bonds are compared with that of experimental reports. The inclusion of diffuse function in HF basis set levels makes the significant shift of bond critical point towards carbon atoms of C–N bonds. The heteroatomic bond density character is well understood from unequal C-cp and cp-N distances in all C–N bonds. For all the level of calculations, the maximum bond density was found for all N=O bonds, attributes the maximum potential energy V(r). The N–N bond properties are strongly depends upon the equilibrium bond length which clears from charge concentration in shorter N1–N4 bond and charge depletion found in longer N2–N5 and N3–N6 bonding regions. The bond topological analysis of all bonds in RDX molecule resulted that the N–N bond is the weake...
Journal of Physics A: Mathematical and Theoretical, 2020
We study the entanglement structure of symmetry-protected topological (SPT) phases from an operat... more We study the entanglement structure of symmetry-protected topological (SPT) phases from an operational point of view by considering entanglement distillation in the presence of symmetries. We demonstrate that non-trivial SPT phases in one-dimension necessarily contain some entanglement which is inaccessible if the symmetry is enforced. More precisely, we consider the setting of local operations and classical communication (LOCC) where the local operations commute with a global onsite symmetry group G, which we call G-LOCC, and we define the inaccessible entanglement E inacc as the entanglement that cannot be used for distillation under G-LOCC. We derive a tight bound on E inacc which demonstrates a direct relation between inaccessible entanglement and the SPT phase, namely log ( D ω 2 ) ⩽ E i n a c c ⩽ log ( | G | ) , where D ω is the topologically protected edge mode degeneracy of the SPT phase ω with symmetry G. For particular phases such as the Haldane phase, D ω = | G | so the b...
Quantum phases of matter are resources for notions of quantum computation. In this work, we estab... more Quantum phases of matter are resources for notions of quantum computation. In this work, we establish a new link between concepts of quantum information theory and condensed matter physics by presenting a unified understanding of symmetry-protected topological (SPT) order protected by subsystem symmetries and its relation to measurement-based quantum computation (MBQC). The key unifying ingredient is the concept of quantum cellular automata (QCA) which we use to define subsystem symmetries acting on rigid lower-dimensional lines or fractals on a 2D lattice. Notably, both types of symmetries are treated equivalently in our framework. We show that states within a non-trivial SPT phase protected by these symmetries are indicated by the presence of the same QCA in a tensor network representation of the state, thereby characterizing the structure of entanglement that is uniformly present throughout these phases. By also formulating schemes of MBQC based on these QCA, we are able to prove...
Multi-national enterprises often attempt to replicate successful management practices in "fo... more Multi-national enterprises often attempt to replicate successful management practices in "foreign" environments. However, such practices may be ethnocentric because they fit the assumptions, behaviors, expectations, and values of the home cultural environment. Unless the underlying assumptions are shared, transfer to a differing environment may fail. Even if the focus is shifted from cultural differences to implementation, implementation approaches may also be criticized as ethnocentric for the same reasons. In this article, a non-ethnocentric model is expanded and used to test the portability of one management practice, performance appraisal, from the USA to Brazil. This "Test of Portability" may help managers understand which management practices are portable, and, perhaps even more valuable, provide a rationale for adaptation or rejection.
The Ab-initio and charge density analysis of Au and thiol substituted DicyclopentylCyclohexan (DC... more The Ab-initio and charge density analysis of Au and thiol substituted DicyclopentylCyclohexan (DCC) molecular nanowire, was carried out using high level Density Functional Theory (DFT) with the help of LANL2DZ basis set coupled with the Bader’s theory of atoms in molecules . All the studies were carried out in the presence of an applied electric field which is gradually increasing from 0.05–0.26VÅ −1 . The effect of the applied electric field on the geometrical and the topological analysis of the molecular wire is thoroughly made and studies were made to charcterise the bonds, especially the terminal bonds, which shows ionic nature. The variation in the dipole moment as a consequence of the polarization caused by the applied EF is thoroughly studied. HOMO-LUMO analysis was carried out to determine the way the molecule interacts with other species which may initiates the conductivity. The I–V characteristics of the molecule have been studied for various applied fields for finding the...
The bond topological analysis of Cyclotrimethylene-trinitramine (RDX) energetic molecule has been... more The bond topological analysis of Cyclotrimethylene-trinitramine (RDX) energetic molecule has been carried out for the wave function obtained from the ab initio and DFT methods of quantum chemical calculations. The geometrical parameters of all bonds are compared with that of experimental reports. The inclusion of diffuse function in HF basis set levels makes the significant shift of bond critical point towards carbon atoms of C–N bonds. The heteroatomic bond density character is well understood from unequal C-cp and cp-N distances in all C–N bonds. For all the level of calculations, the maximum bond density was found for all N=O bonds, attributes the maximum potential energy V(r). The N–N bond properties are strongly depends upon the equilibrium bond length which clears from charge concentration in shorter N1–N4 bond and charge depletion found in longer N2–N5 and N3–N6 bonding regions. The bond topological analysis of all bonds in RDX molecule resulted that the N–N bond is the weake...
Journal of Physics A: Mathematical and Theoretical, 2020
We study the entanglement structure of symmetry-protected topological (SPT) phases from an operat... more We study the entanglement structure of symmetry-protected topological (SPT) phases from an operational point of view by considering entanglement distillation in the presence of symmetries. We demonstrate that non-trivial SPT phases in one-dimension necessarily contain some entanglement which is inaccessible if the symmetry is enforced. More precisely, we consider the setting of local operations and classical communication (LOCC) where the local operations commute with a global onsite symmetry group G, which we call G-LOCC, and we define the inaccessible entanglement E inacc as the entanglement that cannot be used for distillation under G-LOCC. We derive a tight bound on E inacc which demonstrates a direct relation between inaccessible entanglement and the SPT phase, namely log ( D ω 2 ) ⩽ E i n a c c ⩽ log ( | G | ) , where D ω is the topologically protected edge mode degeneracy of the SPT phase ω with symmetry G. For particular phases such as the Haldane phase, D ω = | G | so the b...
Quantum phases of matter are resources for notions of quantum computation. In this work, we estab... more Quantum phases of matter are resources for notions of quantum computation. In this work, we establish a new link between concepts of quantum information theory and condensed matter physics by presenting a unified understanding of symmetry-protected topological (SPT) order protected by subsystem symmetries and its relation to measurement-based quantum computation (MBQC). The key unifying ingredient is the concept of quantum cellular automata (QCA) which we use to define subsystem symmetries acting on rigid lower-dimensional lines or fractals on a 2D lattice. Notably, both types of symmetries are treated equivalently in our framework. We show that states within a non-trivial SPT phase protected by these symmetries are indicated by the presence of the same QCA in a tensor network representation of the state, thereby characterizing the structure of entanglement that is uniformly present throughout these phases. By also formulating schemes of MBQC based on these QCA, we are able to prove...
Multi-national enterprises often attempt to replicate successful management practices in "fo... more Multi-national enterprises often attempt to replicate successful management practices in "foreign" environments. However, such practices may be ethnocentric because they fit the assumptions, behaviors, expectations, and values of the home cultural environment. Unless the underlying assumptions are shared, transfer to a differing environment may fail. Even if the focus is shifted from cultural differences to implementation, implementation approaches may also be criticized as ethnocentric for the same reasons. In this article, a non-ethnocentric model is expanded and used to test the portability of one management practice, performance appraisal, from the USA to Brazil. This "Test of Portability" may help managers understand which management practices are portable, and, perhaps even more valuable, provide a rationale for adaptation or rejection.
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Papers by David Stephen