Zobrazeno 1 - 10
of 296
pro vyhledávání: '"Hohenstein, Edward G."'
Autor:
Silfies, Myles C., Mehmood, Arshad, Kowzan, Grzegorz, Hohenstein, Edward G., Levine, Benjamin G., Allison, Thomas K.
Publikováno v:
J. Chem. Phys. 159, 104304 (2023)
Salicylidenaniline (SA) is an archetypal system for excited-state intramolecular proton transfer (ESIPT) in non-planar systems. Multiple channels for relaxation involving both the keto and enol forms have been proposed after excitation to S$_1$ with
Externí odkaz:
http://arxiv.org/abs/2306.05645
Autor:
Oumarou, Oumarou, Scheurer, Maximilian, Parrish, Robert M., Hohenstein, Edward G., Gogolin, Christian
Publikováno v:
Quantum 8, 1371 (2024)
We propose the regularized compressed double factorization (RC-DF) method to classically compute compressed representations of molecular Hamiltonians that enable efficient simulation with noisy intermediate scale (NISQ) and error corrected quantum al
Externí odkaz:
http://arxiv.org/abs/2212.07957
Autor:
Hohenstein, Edward G., Oumarou, Oumarou, Al-Saadon, Rachael, Anselmetti, Gian-Luca R., Scheurer, Maximilian, Gogolin, Christian, Parrish, Robert M.
Publikováno v:
J. Chem. Phys. 158, 114119 (2023)
Efficient representations of the Hamiltonian such as double factorization drastically reduce circuit depth or number of repetitions in error corrected and noisy intermediate scale quantum (NISQ) algorithms for chemistry. We report a Lagrangian-based
Externí odkaz:
http://arxiv.org/abs/2207.13144
Autor:
Hohenstein, Edward G.
Noncovalent interactions play a vital role throughout much of chemistry. The understanding and characterization of these interactions is an area where theoretical chemistry can provide unique insight. While many methods have been developed to study n
Externí odkaz:
http://hdl.handle.net/1853/42699
We develop a quartic-scaling implementation of coupled-cluster singles and doubles based on low-rank tensor hypercontraction (THC) factorizations of both the electron repulsion integrals (ERIs) and the doubles amplitudes. This extends our rank-reduce
Externí odkaz:
http://arxiv.org/abs/2111.11473
The maturation of analytical derivative theory over the past few decades has enabled classical electronic structure theory to provide accurate and efficient predictions of a wide variety of observable properties. However, classical implementations of
Externí odkaz:
http://arxiv.org/abs/1906.08728
Publikováno v:
Phys. Rev. Lett. 122, 230401 (2019)
We develop an extension of the variational quantum eigensolver (VQE) algorithm - multistate, contracted VQE (MC-VQE) - that allows for the efficient computation of the transition energies between the ground state and several low-lying excited states
Externí odkaz:
http://arxiv.org/abs/1901.01234
Akademický článek
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Autor:
Hohenstein, Edward G., Oumarou, Oumarou, Al-Saadon, Rachael, Anselmetti, Gian-Luca R., Scheurer, Maximilian, Gogolin, Christian, Parrish, Robert M.
Publikováno v:
Journal of Chemical Physics; 3/21/2023, Vol. 158 Issue 11, p1-11, 11p
Akademický článek
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