Absolutely Localized Projection-Based Embedding for Excited States

Wen, Xuelan; Graham, Daniel S.; Chulhai, Dhabih V.; Goodpaster, Jason D.

doi:10.1021/acs.jctc.9b00959

Title: Absolutely Localized Projection-Based Embedding for Excited States

Journal Article · Tue Nov 26 00:00:00 EST 2019 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.9b00959· OSTI ID:1720160

^[1]; Graham, Daniel S. ^[1];

^[1];

^[1]

Univ. of Minnesota, Minneapolis, MN (United States)

We present a quantum embedding method that allows for calculation of local excited states embedded in a Kohn–Sham density functional theory (DFT) environment. Projection-based quantum embedding methodologies provide a rigorous framework for performing DFT-in-DFT and wave function in DFT (WF-in-DFT) calculations. The use of absolute localization, where the density of each subsystem is expanded in only the basis functions associated with the atoms of that subsystem, provide improved computationally efficiency for WF-in-DFT calculations by reducing the number of orbitals in the WF calculation. In this work, we extend absolutely localized projection-based quantum embedding to study localized excited states using EOM-CCSD-in-DFT and TDDFT-in-DFT. The embedding results are highly accurate compared to the corresponding canonical EOM-CCSD and TDDFT results on the full system, with TDDFT-in-DFT frequently more accurate than canonical TDDFT. The absolute localization method is shown to eliminate the spurious low-lying excitation energies for charge-transfer states and prevent overdelocalization of excited states. Additionally, we attempt to recover the environment response caused by the electronic excitations in the high-level subsystem using different schemes and compare their accuracy. Finally, we apply this method to the calculation of the excited-state energy of green fluorescent protein and show that we systematically converge to the full system results. Here we demonstrate how this method can be useful in understanding excited states, specifically which chemical moieties polarize to the excitation. Furthermore, this work shows absolutely localized projection-based quantum embedding can treat local electronic excitations accurately and make computationally expensive WF methods applicable to systems beyond current computational limits.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0008688; FG02-17ER16362; AC02-05CH11231

OSTI ID:: 1720160

Journal Information:: Journal of Chemical Theory and Computation, Vol. 16, Issue 1; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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TD-DFT benchmarks: A review Laurent, Adèle D.; Jacquemin, Denis International Journal of Quantum Chemistry, Vol. 113, Issue 17 https://doi.org/10.1002/qua.24438	journal	April 2013
Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution Kuritz, Natalia; Stein, Tamar; Baer, Roi Journal of Chemical Theory and Computation, Vol. 7, Issue 8 https://doi.org/10.1021/ct2002804	journal	July 2011
Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding Höfener, Sebastian; Severo Pereira Gomes, André; Visscher, Lucas The Journal of Chemical Physics, Vol. 136, Issue 4 https://doi.org/10.1063/1.3675845	journal	January 2012
Embedding theory for excited states Khait, Yuriy G.; Hoffmann, Mark R. The Journal of Chemical Physics, Vol. 133, Issue 4 https://doi.org/10.1063/1.3460594	journal	July 2010
Embedding potentials for excited states of embedded species Wesolowski, Tomasz A. The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4870014	journal	April 2014
Approximation of the exchange-correlation Kohn–Sham potential with a statistical average of different orbital model potentials Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. Chemical Physics Letters, Vol. 302, Issue 3-4 https://doi.org/10.1016/S0009-2614(99)00128-1	journal	March 1999
Substantial Errors from Time-Dependent Density Functional Theory for the Calculation of Excited States of Large π Systems Grimme, Stefan; Parac, Maja ChemPhysChem, Vol. 4, Issue 3 https://doi.org/10.1002/cphc.200390047	journal	March 2003
Size-dependent error of the density functional theory ionization potential in vacuum and solution Sosa Vazquez, Xochitl A.; Isborn, Christine M. The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4937417	journal	December 2015
How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations? Humbert-Droz, Marie; Zhou, Xiuwen; Shedge, Sapana V. Theoretical Chemistry Accounts, Vol. 133, Issue 1 https://doi.org/10.1007/s00214-013-1405-1	journal	November 2013
Natural transition orbitals Martin, Richard L. The Journal of Chemical Physics, Vol. 118, Issue 11 https://doi.org/10.1063/1.1558471	journal	March 2003
Structural basis for dual excitation and photoisomerization of the Aequorea victoria green fluorescent protein Brejc, K.; Sixma, T. K.; Kitts, P. A. Proceedings of the National Academy of Sciences, Vol. 94, Issue 6 https://doi.org/10.1073/pnas.94.6.2306	journal	March 1997
Second-order perturbation theory with a CASSCF reference function Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O. The Journal of Physical Chemistry, Vol. 94, Issue 14 https://doi.org/10.1021/j100377a012	journal	July 1990
Second‐order perturbation theory with a complete active space self‐consistent field reference function Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O. The Journal of Chemical Physics, Vol. 96, Issue 2 https://doi.org/10.1063/1.462209	journal	January 1992
Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo Petras, Hayley R.; Graham, Daniel S.; Ramadugu, Sai Kumar Journal of Chemical Theory and Computation, Vol. 15, Issue 10 https://doi.org/10.1021/acs.jctc.9b00571	journal	August 2019

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