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Showing 1 to 8 of 8 for “"Full configuration interaction"”.
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The use of spin-pure and non-orthogonal Hilbert spaces in Full Configuration Interaction Quantum Monte-Carlo
Full Configuration Interaction Quantum Monte–Carlo (FCIQMC) al- lows for exact results to be obtained for the ground state of a system within a finite-basis approximation of the Schrödinger equation. Work- ing within imposed symmetry constraints permits dramatic reductions in the size and internal …
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Accelerating and Converging Stochastic Quantum Chemistry
… such as coupled cluster Monte Carlo (CCMC) or full configuration interaction quantum Monte Carlo (FCIQMC) have made highly accurate energy calculations possible that are not accessible to the corresponding deterministic methods (full configuration interaction and coupled cluster) at the same …
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Projector Quantum Monte Carlo Methods for Linear and Non-linear Wavefunction Ansatzes
… partially inspired by a prior application of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method to the three-band ($p-d$) Hubbard model. Through repeated stochastic application of a projector FCIQMC projects out a stochastic description of the Full Configuration Interaction …
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A tensor product decomposition of the many-electron Hamiltonian
A new direct full variational approach is described. The approach exploits a tensor (Kronecker) product construction of the many-electron Hamiltonian and has a number of computational advantages. Explicit assembly and storage of the Hamiltonian matrix is avoided by using the Kronecker product …
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Theoretical characterisation of spheroidal PbSe/PbS Core/Shell colloidal quantum dot heterostructures
… in these systems. In order to realise the full potential of MEG devices, full characterisation of the optoelectronic properties of the underlying nanoparticles is desirable. While the size-dependent properties of NQDs are well understood, the effects of NQD shape are less so. This thesis …
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Stochastic Approaches to Coupled Cluster Theory
… this suggested. By considering developments of Full Configuration Interaction Quantum Monte Carlo (FCIQMC) extensions of the totally factorised approach are formulated based upon the semistochastic and initiator approximations, and are shown to provide reduced computational and memory costs. …
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Finite-temperature many-body perturbation theory for electrons
… quantity calculated exactly by a thermal full configuration interaction method using a perturbation-scaled modified Hamiltonian, H^0 +λV^ . We refer to this numerical framework as the λ-variation method. Numerical results obtained from first- and second-order corrections from …
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Modern Electronic Structure Theory using Tensor Product States
… 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 many-particle cluster states and use traditional many-body methods to capture the rest of the inter-cluster …