Výsledky vyhledávání - "Dutoi, Anthony D."

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Series Expansion of a Scalable Hermitian Excitonic Renormalization Method

Autor: Bauer, Marco, Dreuw, Andreas, Dutoi, Anthony D.

Utilizing the sparsity of the electronic structure problem, fragmentation methods have been researched for decades with great success, pushing the limits of ab initio quantum chemistry ever further. Recently, this set of methods was expanded to inclu

Externí odkaz: http://arxiv.org/abs/2409.07628

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Excitonic Coupled-cluster Theory

Autor: Liu, Yuhong, Dutoi, Anthony D.

Publikováno v: Mol. Phys. 117 446-461 (2019)

A variant of coupled-cluster theory is described here, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction are pre-computed and

Externí odkaz: http://arxiv.org/abs/1709.01966

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Systematically Improvable Excitonic Hamiltonians for Electronic Structure Theory

Autor: Dutoi, Anthony D., Liu, Yuhong

Publikováno v: Mol. Phys. 117 431-445 (2019)

We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment electron exchange

Externí odkaz: http://arxiv.org/abs/1709.01969

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Simulated Quantum Computation of Molecular Energies

Autor: Aspuru-Guzik, Alán, Dutoi, Anthony D., Love, Peter J., Head-Gordon, Martin

Publikováno v: Science 309 p. 1704, 2005

The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical interest us

Externí odkaz: http://arxiv.org/abs/quant-ph/0604193

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