MP2-based composite extrapolation schemes can predict core-ionization energies for first-row elements with coupled-cluster level accuracy

Autor: Morgunov, Anton, Tran, Henry K., Meitei, Oinam Romesh, Chien, Yu-Che, Van Voorhis, Troy

X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretical CEBE prediction aids XPS interpretation but requires proper modelin

Externí odkaz: http://arxiv.org/abs/2403.06364

Quantifying the effects of higher order coupling terms on fits using a second order Jahn-Teller Hamiltonian

Autor: Tran, Henry K., Stanton, John F., Miller, Terry A.

Publikováno v: In Journal of Molecular Spectroscopy January 2018 343:102-115

Using SCF metadynamics to extend density matrix embedding theory to excited states.

Autor: Tran, Henry K., Van Voorhis, Troy, Thom, Alex J. W.

Publikováno v: Journal of Chemical Physics; 7/21/2019, Vol. 151 Issue 3, pN.PAG-N.PAG, 13p, 9 Diagrams, 2 Charts, 2 Graphs

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Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals.

Autor: Tran HK; Department of Chemistry, Columbia University, New York, New York 10027, USA., Berkelbach TC; Department of Chemistry, Columbia University, New York, New York 10027, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Nov 21; Vol. 159 (19).