Self-consistent field calculations of excited states using the maximum overlap method (MOM)

The Journal of Physical Chemistry. a
Andrew T B GilbertPeter M W Gill

Abstract

We present a simple algorithm, which we call the maximum overlap method (MOM), for finding excited-state solutions to self-consistent field (SCF) equations. Instead of using the aufbau principle, the algorithm maximizes the overlap between the occupied orbitals on successive SCF iterations. This prevents variational collapse to the ground state and guides the SCF process toward the nearest, rather than the lowest energy, solution. The resulting excited-state solutions can be treated in the same way as the ground-state solution and, in particular, derivatives of excited-state energies can be computed using ground-state code. We assess the performance of our method by applying it to a variety of excited-state problems including the calculation of excitation energies, charge-transfer states, and excited-state properties.

References

Dec 1, 1991·Physical Review. a·E R DavidsonC F Fischer
Apr 1, 1994·Physical Review. a· van Leeuwen R, E J Baerends
Jul 23, 2004·The Journal of Chemical Physics·Yoshihiro TawadaKimihiko Hirao
Apr 22, 2006·The Journal of Chemical Physics·John S Sears, C David Sherrill
Aug 12, 2006·Physical Chemistry Chemical Physics : PCCP·Yihan ShaoMartin Head-Gordon
Nov 6, 2007·The Journal of Chemical Physics·Jürgen Gräfenstein, Dieter Cremer

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Citations

Nov 15, 2011·Chemical Reviews·Benjamin KadukTroy Van Voorhis
Mar 7, 2013·The Journal of Physical Chemistry. a·Edward A BriggsDavid Robinson
Apr 18, 2013·The Journal of Physical Chemistry. a·Francesco A EvangelistaJohn C Tully
Nov 20, 2009·Physical Chemistry Chemical Physics : PCCP·Christopher J Cramer, Donald G Truhlar
Jun 10, 2010·Physical Chemistry Chemical Physics : PCCP·David Robinson, Nicholas A Besley
Aug 18, 2010·Physical Chemistry Chemical Physics : PCCP·Nicholas A Besley, Frans A Asmuruf
Mar 25, 2014·The Journal of Chemical Physics·Eric J Sundstrom, Martin Head-Gordon
Oct 2, 2009·The Journal of Chemical Physics·Alex J W Thom, Martin Head-Gordon
Apr 14, 2013·The Journal of Chemical Physics·Yu ZhangShaul Mukamel
Apr 2, 2009·The Journal of Chemical Physics·Nicholas A BesleyPeter M W Gill
Feb 22, 2013·The Journal of Chemical Physics·Magnus W D Hanson-HeineNicholas A Besley
Sep 21, 2013·The Journal of Chemical Physics·Bryan Nichols, Vitaly A Rassolov
Mar 3, 2011·The Journal of Chemical Physics·Jia Deng, Peter M W Gill
Jul 5, 2012·The Journal of Chemical Physics·Olga V Ershova, Nicholas A Besley
Sep 25, 2012·The Journal of Chemical Physics·Fenglai LiuJing Kong
Feb 12, 2015·The Journal of Chemical Physics·Jongjin B KimDaniel M Neumark
May 3, 2013·The Journal of Chemical Physics·Tim KowalczykTroy Van Voorhis
Jun 14, 2013·The Journal of Chemical Physics·Olga V ErshovaTimothy G Wright
Sep 21, 2013·The Journal of Chemical Physics·Jongjin B KimDaniel M Neumark
Feb 10, 2011·The Journal of Chemical Physics·Tim KowalczykTroy Van Voorhis
Sep 23, 2014·The Journal of Chemical Physics·Giuseppe M J BarcaPeter M W Gill
Nov 5, 2014·The Journal of Chemical Physics·Takashi Tsuchimochi, Troy Van Voorhis
Jan 23, 2016·Proceedings of the National Academy of Sciences of the United States of America·Marissa L WeichmanDaniel M Neumark
Dec 19, 2015·Journal of Chemical Theory and Computation·Grigory KolesovEfthimios Kaxiras
Nov 21, 2015·Journal of Chemical Theory and Computation·Hugh G A Burton, Alex J W Thom
Nov 21, 2015·Journal of Chemical Theory and Computation·Tim KowalczykStephan Irle
Dec 30, 2015·The Journal of Physical Chemistry Letters·Petr SlavicekBernd Winter
Nov 20, 2015·Journal of Chemical Theory and Computation·Hamish G Hiscock, Alex J W Thom
Aug 25, 2015·The Journal of Physical Chemistry. a·George SchoendorffAngela K Wilson
Nov 18, 2015·Journal of Chemical Theory and Computation·Paulo Cabral do CoutoPetr Slavíček
Mar 7, 2015·The Journal of Physical Chemistry. a·Marissa L WeichmanDaniel M Neumark
Apr 24, 2015·The Journal of Chemical Physics·Magnus W D Hanson-HeineMichael W George
Jan 21, 2015·Journal of the American Chemical Society·Marissa L WeichmanDaniel M Neumark
Jun 11, 2016·Journal of the American Chemical Society·Megan L ShelbyLin X Chen

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