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Showing 1 to 3 of 3 for “"many body expansion"”.
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Modern Electronic Structure Theory using Tensor Product States
… simulation on large systems. However, in many cases, the Hilbert space can be partitioned into clusters on the basis of strong and weak interactions. In this work, we mainly focus on an approach where we partition the system into smaller orbital clusters in which we can define …
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Accurate Computation Of Molecular Properties From Novel Applications Of Quantum Mechanical Wavefunction Methods
… here is the development of an efficient many-body approach that offers the ability to reduce both the time and the computational resources normally required to compute these properties reliably. The n-body:many-body qm:qm technique has been extended to compute harmonic vibrational …
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A theoretical study of molecular crystals
… based on a truncated, electrostatically embedded many-body expansion of energies, named the binary-interaction method (BIM), has been proposed for molecular clusters and molecular crystals. An infinitely extended, periodic, one-dimensional zigzag hydrogen fluoride chain was studied with this …