Výsledky vyhledávání - "Bertels, Luke W."

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Symmetry breaking slows convergence of the ADAPT Variational Quantum Eigensolver

Autor: Bertels, Luke W., Grimsley, Harper R., Economou, Sophia E., Barnes, Edwin, Mayhall, Nicholas J.

Because quantum simulation of molecular systems is expected to provide the strongest advantage over classical computing methods for systems exhibiting strong electron correlation, it is critical that the performance of VQEs be assessed for strongly c

Externí odkaz: http://arxiv.org/abs/2207.03063

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Third order M{\o}ller-Plesset theory made more useful? The role of density functional theory orbitals

Autor: Rettig, Adam, Hait, Diptarka, Bertels, Luke W., Head-Gordon, Martin

Publikováno v: J. Chem. Theory Comput. 2020, 16, 12, 7473-7489

The practical utility of M{\o}ller-Plesset (MP) perturbation theory is severely constrained by the use of Hartree-Fock (HF) orbitals. It has recently been shown that use of regularized orbital-optimized MP2 orbitals and scaling of MP3 energy could le

Externí odkaz: http://arxiv.org/abs/2009.10870

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Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction

Autor: Bertels, Luke W., Lee, Joonho, Head-Gordon, Martin

Publikováno v: J. Chem. Theory Comput. 2021, 17, 2, 742-755

While CCSD(T) with spin-restricted Hartree-Fock (RHF) orbitals has long been lauded for its ability to accurately describe closed-shell interactions, the performance of CCSD(T) on open-shell species is much more erratic, especially when using a spin-

Externí odkaz: http://arxiv.org/abs/2007.08435

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Third-Order M{\o}ller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics and Intermolecular Interactions

Autor: Bertels, Luke W., Lee, Joonho, Head-Gordon, Martin

Publikováno v: J. Phys. Chem. Lett. 2019, 10, 15, 4170-4176

We develop and test methods that include second and third-order perturbation theory (MP3) using orbitals obtained from regularized orbital-optimized second-order perturbation theory, $\kappa$-OOMP2, denoted as MP3:$\kappa$-OOMP2. Testing MP3:$\kappa$

Externí odkaz: http://arxiv.org/abs/1906.02442

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Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma

Autor: Lee, Joonho, Bertels, Luke W., Head-Gordon, Martin

Publikováno v: Phys. Rev. Lett. 123, 113001 (2019)

We show that using complex, spin-restricted orbitals (cR) in Kohn-Sham density functional theory (KS-DFT) allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS) orbitals. We fur

Externí odkaz: http://arxiv.org/abs/1904.08093

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Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems

Autor: Bertels, Luke W, Newcomb, Lucas B, Alaghemandi, Mohammad, Green, Jason R, Head-Gordon, Martin

Publikováno v: The journal of physical chemistry. A, vol 124, iss 27

A thorough understanding of the kinetics and dynamics of combusting mixtures is of considerable interest, especially in regimes beyond the reach of current experimental validation. The ReaxFF reactive force field method has provided a way to simulate

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::45e34c593567615cc9c9e1555067ea50
https://escholarship.org/uc/item/1xb596rm

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Akademický článek

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