Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 4 of 4 for “"Coulomb integrals"”.
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Development of polarizable force fields for proteins
… the buffer zone by calculating the two-electron Coulomb integrals between adjacent fragments in protein. The introduction of buffer zone in the X-Pol potential improves the convergence and the transferability of semiempirical parameters in the X-Pol potential. The molecular dynamics simulation of …
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The reaction of ortho-positronium with nitroaromatics via complex formation
… CND0/2 approximation is used for all electronic integrals and for electron positron Coulomb integrals. The core Hamiltonian matrix elements for the positron were estimated by combining the Wolfsberg-Helmholtz and Cusachs-Cusachs approximations. This approach shows that the positron should become …
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Strong electronic correlations in low-dimensional systems
… depend on the delicate interplay of kinetic and Coulomb energy rendering them susceptible to external perturbations. To understand and predict experimental results we need methods to reliably describe these materials. In this thesis we tackled the problem from two different perspectives: the …
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Theory and simulation of quantum nanostructures for integrated photonics
… are then used to compute optical (momentum) and Coulomb matrix elements, thereby providing the inputs required to perform semi-classical or many-body calculations of classical and quantum QD properties. QUDOS provides a high degree of flexibility, allowing to simulate a variety of …