Gidofalvi G - Search Results

1

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, Kussmann J, Lange AW, Lao KU, Levine DS, Liu J, McKenzie SC, Morrison AF, Nanda KD, Plasser F, Rehn DR, Vidal ML, You ZQ, Zhu Y, Alam B, Albrecht BJ, Aldossary A, Alguire E, Andersen JH, Athavale V, Barton D, Begam K, Behn A, Bellonzi N, Bernard YA, Berquist EJ, Burton HGA, Carreras A, Carter-Fenk K, Chakraborty R, Chien AD, Closser KD, Cofer-Shabica V, Dasgupta S, de Wergifosse M, Deng J, Diedenhofen M, Do H, Ehlert S, Fang PT, Fatehi S, Feng Q, Friedhoff T, Gayvert J, Ge Q, Gidofalvi G, Goldey M, Gomes J, González-Espinoza CE, Gulania S, Gunina AO, Hanson-Heine MWD, Harbach PHP, Hauser A, Herbst MF, Hernández Vera M, Hodecker M, Holden ZC, Houck S, Huang X, Hui K, Huynh BC, Ivanov M, Jász Á, Ji H, Jiang H, Kaduk B, Kähler S, Khistyaev K, Kim J, Kis G, Klunzinger P, Koczor-Benda Z, Koh JH, Kosenkov D, Koulias L, Kowalczyk T, Krauter CM, Kue K, Kunitsa A, Kus T, Ladjánszki I, Landau A, Lawler KV, Lefrancois D, Lehtola S, Li RR, Li YP, Liang J, Liebenthal M, Lin HH, Lin YS, Liu F, Liu KY, Loipersberger M, Luenser A, M… See abstract for full author list ➔ Epifanovsky E, et al. Among authors: gidofalvi g. J Chem Phys. 2021 Aug 28;155(8):084801. doi: 10.1063/5.0055522. J Chem Phys. 2021. PMID: 34470363 Free PMC article.

2

Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods.

Fosso-Tande J, Nguyen TS, Gidofalvi G, DePrince AE 3rd. Fosso-Tande J, et al. Among authors: gidofalvi g. J Chem Theory Comput. 2016 May 10;12(5):2260-71. doi: 10.1021/acs.jctc.6b00190. Epub 2016 Apr 27. J Chem Theory Comput. 2016. PMID: 27065086

3

Analytic Energy Gradients for Variational Two-Electron Reduced-Density Matrix Methods within the Density Fitting Approximation.

Mullinax JW, Epifanovsky E, Gidofalvi G, DePrince AE 3rd. Mullinax JW, et al. Among authors: gidofalvi g. J Chem Theory Comput. 2019 Jan 8;15(1):276-289. doi: 10.1021/acs.jctc.8b00973. Epub 2018 Dec 14. J Chem Theory Comput. 2019. PMID: 30495955

4

Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory.

Mullinax JW, Maradzike E, Koulias LN, Mostafanejad M, Epifanovsky E, Gidofalvi G, DePrince AE 3rd. Mullinax JW, et al. Among authors: gidofalvi g. J Chem Theory Comput. 2019 Nov 12;15(11):6164-6178. doi: 10.1021/acs.jctc.9b00768. Epub 2019 Oct 9. J Chem Theory Comput. 2019. PMID: 31553602

5

Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory.

Maradzike E, Gidofalvi G, Turney JM, Schaefer HF 3rd, DePrince AE 3rd. Maradzike E, et al. Among authors: gidofalvi g. J Chem Theory Comput. 2017 Sep 12;13(9):4113-4122. doi: 10.1021/acs.jctc.7b00366. Epub 2017 Aug 11. J Chem Theory Comput. 2017. PMID: 28731720

6

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.

Lischka H, Shepard R, Müller T, Szalay PG, Pitzer RM, Aquino AJA, Araújo do Nascimento MM, Barbatti M, Belcher LT, Blaudeau JP, Borges I Jr, Brozell SR, Carter EA, Das A, Gidofalvi G, González L, Hase WL, Kedziora G, Kertesz M, Kossoski F, Machado FBC, Matsika S, do Monte SA, Nachtigallová D, Nieman R, Oppel M, Parish CA, Plasser F, Spada RFK, Stahlberg EA, Ventura E, Yarkony DR, Zhang Z. Lischka H, et al. Among authors: gidofalvi g. J Chem Phys. 2020 Apr 7;152(13):134110. doi: 10.1063/1.5144267. J Chem Phys. 2020. PMID: 32268762

7

The multifacet graphically contracted function method. I. Formulation and implementation.

Shepard R, Gidofalvi G, Brozell SR. Shepard R, et al. Among authors: gidofalvi g. J Chem Phys. 2014 Aug 14;141(6):064105. doi: 10.1063/1.4890734. J Chem Phys. 2014. PMID: 25134549

8

Modeling the influence of a laser pulse on the potential energy surface in optimal molecular control theory.

Farnum JD, Gidofalvi G, Mazziotti DA. Farnum JD, et al. Among authors: gidofalvi g. J Chem Phys. 2006 Jun 21;124(23):234103. doi: 10.1063/1.2206585. J Chem Phys. 2006. PMID: 16821903

9

Multiconfiguration self-consistent field and multireference configuration interaction methods and applications.

Szalay PG, Müller T, Gidofalvi G, Lischka H, Shepard R. Szalay PG, et al. Among authors: gidofalvi g. Chem Rev. 2012 Jan 11;112(1):108-81. doi: 10.1021/cr200137a. Epub 2011 Dec 28. Chem Rev. 2012. PMID: 22204633 Review. No abstract available.

10

Computation of dipole, quadrupole, and octupole surfaces from the variational two-electron reduced density matrix method.

Gidofalvi G, Mazziotti DA. Gidofalvi G, et al. J Chem Phys. 2006 Oct 14;125(14):144102. doi: 10.1063/1.2355490. J Chem Phys. 2006. PMID: 17042574

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