• 855 Citations
  • 17 h-Index
19962019

Research output per year

If you made any changes in Pure these will be visible here soon.

Research Output

  • 855 Citations
  • 17 h-Index
  • 57 Article
  • 2 Chapter
  • 2 Review article
  • 1 Editorial
2019

Application of the Cauchy integral formula as a tool of analytic continuation for the resummation of divergent perturbation series

Mihálka, Z., Szabados, Á. & Surján, P. R., Jan 21 2019, In : Journal of Chemical Physics. 150, 3, 031101.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Geminal perturbation theory based on the unrestricted Hartree-Fock wavefunction

Földvári, D., Tóth, Z., Surján, P. & Szabados, A., Jan 21 2019, In : Journal of Chemical Physics. 150, 3, 034103.

Research output: Contribution to journalArticle

1 Citation (Scopus)
2018

Multiple bond breaking with APSG-based correlation methods: comparison of two approaches

Margócsy, Á., Kowalski, P., Pernal, K. & Szabados, A., Nov 1 2018, In : Theoretical Chemistry Accounts. 137, 11, 159.

Research output: Contribution to journalArticle

2 Citations (Scopus)

The inverse boundary value problem: application in many-body perturbation theory

Surján, P. R., Mihálka, Z. & Szabados, Á., Nov 1 2018, In : Theoretical Chemistry Accounts. 137, 11, 149.

Research output: Contribution to journalArticle

1 Citation (Scopus)
2017

Effect of partitioning on the convergence properties of the Rayleigh-Schrödinger perturbation series

Mihálka, Z., Szabados, Á. & Surján, P. R., Mar 28 2017, In : Journal of Chemical Physics. 146, 12, 124121.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Ring coupled-cluster doubles correction to geminal wavefunctions

Szabados, Á. & Margócsy, Á., Nov 17 2017, In : Molecular Physics. 115, 21-22, p. 2731-2742 12 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Resonance Raman Optical Activity of Single Walled Chiral Carbon Nanotubes

Nagy, P. R., Koltai, J., Surján, P. R., Kürti, J. & Szabados, Á., Jul 21 2016, In : Journal of Physical Chemistry A. 120, 28, p. 5527-5538 12 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
2015

Energy error bars in direct configuration interaction iteration sequence

Tóth, Z. & Szabados, Á., Aug 28 2015, In : Journal of Chemical Physics. 143, 8, 084112.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Local spin from strongly orthogonal geminal wavefunctions

Jeszenszki, P., Rassolov, V., Surján, P. R. & Szabados, Á., Feb 16 2015, In : Molecular Physics. 113, 3-4, p. 249-259 11 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)

Novel orthogonalization and biorthogonalization algorithms: Towards multistate multiconfiguration perturbation theory

Tóth, Z., Nagy, P. R., Jeszenszki, P. & Szabados, Á., Aug 4 2015, In : Theoretical Chemistry Accounts. 134, 8, 100.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Role of triplet states in geminal-based perturbation theory

Surján, P. R., Jeszenszki, P. & Szabados, Á., Oct 18 2015, In : Molecular Physics. 113, 19-20, p. 2960-2963 4 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

Spin Symmetry and Size Consistency of Strongly Orthogonal Geminals

Jeszenszki, P., Surján, P. R. & Szabados, Á., May 28 2015, In : Journal of chemical theory and computation. 11, 7, p. 3096-3103 8 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
2014

Löwdin’s bracketing function revisited

Szabados, A. & Tóth, Z., Jan 1 2014, In : Journal of Mathematical Chemistry. 52, 8, p. 2210-2221 12 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Perspectives of APSG-based multireference perturbation theories

Jeszenszki, P., Nagy, P. R., Zoboki, T., Szabados, Á. & Surján, P. R., Jan 1 2014, In : International Journal of Quantum Chemistry. 114, 16, p. 1048-1052 5 p.

Research output: Contribution to journalReview article

24 Citations (Scopus)

Preface

Brändas, E., Szabados, Á. & Surján, P., Aug 5 2014, In : International Journal of Quantum Chemistry. 114, 15, p. 959-960 2 p.

Research output: Contribution to journalEditorial

Theoretical vibrational optical activity of chiral carbon nanoparticles: Fullerenes and carbon nanotubes

Nagy, P. R., Biró, L., Koltai, J., Surján, P. R., Szabados, Á. & Kürti, J., Dec 1 2014, In : Physica Status Solidi (B) Basic Research. 251, 12, p. 2451-2456 6 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
2013
23 Citations (Scopus)

Spin-adaptation and redundancy in state-specific multireference perturbation theory

Jeszenszki, P., Surján, P. R. & Szabados, Á., Mar 28 2013, In : Journal of Chemical Physics. 138, 12, 124110.

Research output: Contribution to journalArticle

13 Citations (Scopus)

Unitary perturbation theory applied to multiconfigurational reference functions

Nagy, P. R. & Szabados, Á., Feb 5 2013, In : International Journal of Quantum Chemistry. 113, 3, p. 230-238 9 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)
2012

Efficient iterative diagonalization of the Bose-Hubbard model for ultracold bosons in a periodic optical trap

Szabados, Á., Jeszenszki, P. & Surján, P. R., Jun 5 2012, In : Chemical Physics. 401, p. 208-216 9 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Mayer's orthogonalization: Relation to the Gram-Schmidt and Löwdin's symmetrical scheme

Nagy, P. R., Surján, P. R. & Szabados, Á., Feb 1 2012, In : Theoretical Chemistry Accounts. 131, 2, p. 1-6 6 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Strongly orthogonal geminals: Size-extensive and variational reference states

Surján, P. R., Szabados, Á., Jeszenszki, P. & Zoboki, T., Mar 1 2012, In : Journal of Mathematical Chemistry. 50, 3, p. 534-551 18 p.

Research output: Contribution to journalReview article

40 Citations (Scopus)
2011

Perturbative approximations to avoid matrix diagonalization

Surján, P. R. & Szabados, Á., Jan 1 2011, Challenges and Advances in Computational Chemistry and Physics. Springer, p. 83-95 13 p. (Challenges and Advances in Computational Chemistry and Physics; vol. 13).

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Citations (Scopus)

Sensitivity analysis of state-specific multireference perturbation theory

Szabados, Á., May 7 2011, In : Journal of Chemical Physics. 134, 17, 174113.

Research output: Contribution to journalArticle

20 Citations (Scopus)

Spin component scaling in multiconfiguration perturbation theory

Szabados, À. & Nagy, P., Feb 3 2011, In : Journal of Physical Chemistry A. 115, 4, p. 523-534 12 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)
2010

Generalized Møller-Plesset partitioning in multiconfiguration perturbation theory

Kobayashi, M., Szabados, Á., Nakai, H. & Surján, P. R., Jul 13 2010, In : Journal of chemical theory and computation. 6, 7, p. 2024-2033 10 p.

Research output: Contribution to journalArticle

35 Citations (Scopus)

On The Coupled-Cluster Equations. Stability Analysis And Nonstandard Correction Schemes

Surján, P. R. & Szabados, Á., Jan 1 2010, Challenges and Advances in Computational Chemistry and Physics. Springer, p. 513-534 22 p. (Challenges and Advances in Computational Chemistry and Physics; vol. 11).

Research output: Chapter in Book/Report/Conference proceedingChapter

Zero-field-splitting in triplet-state nanotubes

Szakács, P., Szabados, Á. & Surján, P. R., Oct 8 2010, In : Chemical Physics Letters. 498, 4-6, p. 292-295 4 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
2009

Comparative study of multireference perturbative theories for ground and excited states

Hoffmann, M. R., Datta, D., Das, S., Mukherjee, D., Szabados, Á., Rolik, Z. & Surján, P. R., Dec 15 2009, In : Journal of Chemical Physics. 131, 20, 204104.

Research output: Contribution to journalArticle

44 Citations (Scopus)
5 Citations (Scopus)
2008
1 Citation (Scopus)

A sparse matrix based full-configuration interaction algorithm

Rolik, Z., Szabados, Á. & Surján, Ṕ. R., Apr 24 2008, In : Journal of Chemical Physics. 128, 14, 144101.

Research output: Contribution to journalArticle

22 Citations (Scopus)
6 Citations (Scopus)

Intershell interaction in double walled carbon nanotubes: Charge transfer and orbital mixing

Zólyomi, V., Koltai, J., Rusznyák, Á., Kürti, J., Gali, Á., Simon, F., Kuzmany, H., Szabados, Á. & Surján, P. R., Jun 3 2008, In : Physical Review B - Condensed Matter and Materials Physics. 77, 24, 245403.

Research output: Contribution to journalArticle

47 Citations (Scopus)
2006

Coupled-cluster theory and the method of moments

Rolik, Z., Szabados, Á., Kohalmi, D. & Surján, P. R., Jun 4 2006, In : Journal of Molecular Structure: THEOCHEM. 768, 1-3, p. 17-23 7 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
31 Citations (Scopus)

Semiconductor-to-metal transition of double walled carbon nanotubes induced by inter-shell interaction

Zólyomi, V., Rusznyák, A., Kürti, J., Gali, A., Simon, F., Kuzmany, H., Szabados, Á. & Surján, P. R., Nov 1 2006, In : Physica Status Solidi (B) Basic Research. 243, 13, p. 3476-3479 4 p.

Research output: Contribution to journalArticle

25 Citations (Scopus)
71 Citations (Scopus)
2005

Comparison of low-order multireference many-body perturbation theories

Chaudhuri, R. K., Freed, K. F., Hose, G., Piecuch, P., Kowalski, K., Włoch, M., Chattopadhyay, S., Mukherjee, D., Rolik, Z., Szabados, Á., Tóth, G. & Surján, P. R., Sep 12 2005, In : Journal of Chemical Physics. 122, 13, 134105.

Research output: Contribution to journalArticle

55 Citations (Scopus)

Idempotency-conserving iteration scheme for the one-electron density matrix

Kohalmi, D., Szabados, Á. & Surján, P. R., Jul 1 2005, In : Physical review letters. 95, 1, 013002.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Size dependence of Feenberg scaling

Szabados, Á. & Surján, P. R., Jan 20 2005, In : International Journal of Quantum Chemistry. 101, 3, p. 287-290 4 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
2004

Convergence enhancement in perturbation theory

Surján, P. R. & Szabados, Á., Jan 2004, In : Collection of Czechoslovak Chemical Communications. 69, 1, p. 105-120 16 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Partitioning in multiconfiguration perturbation theory

Surján, P. R., Rolik, Z., Szabados, Á. & Köhalmi, D., Apr 1 2004, In : Annalen der Physik (Leipzig). 13, 4, p. 223-231 9 p.

Research output: Contribution to journalArticle

34 Citations (Scopus)
2003
13 Citations (Scopus)

Molecular structure of carbene analogues: A computational study

Szabados, Á. & Hargittai, M., May 29 2003, In : Journal of Physical Chemistry A. 107, 21, p. 4314-4321 8 p.

Research output: Contribution to journalArticle

36 Citations (Scopus)

On the perturbation of multiconfiguration wave functions

Rolik, Z., Szabados, A. & Surján, P. R., Jul 22 2003, In : Journal of Chemical Physics. 119, 4, p. 1922-1928 7 p.

Research output: Contribution to journalArticle

68 Citations (Scopus)
2 Citations (Scopus)