• 837 Citations
  • 17 h-Index
19962019
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Research Output 1996 2019

  • 837 Citations
  • 17 h-Index
  • 59 Article
  • 2 Chapter
1996
12 Citations (Scopus)

Damping of perturbation corrections in quasidegenerate situations

Surján, P. & Szabados, A., 1996, In : The Journal of Chemical Physics. 104, 9, p. 3320-3324 5 p.

Research output: Contribution to journalArticle

Poles
Damping
damping
perturbation
Molecules
1997
3 Citations (Scopus)

Calculation of correlation-corrected band structures of polymers in the case of quasi-degeneracy

Surján, P., Szabados, A., Bogár, F. & Ladik, J., Sep 1997, In : Solid State Communications. 103, 11, p. 639-644 6 p.

Research output: Contribution to journalArticle

Band structure
Polymers
Damping
damping
polymers
1998
5 Citations (Scopus)
Electron correlations
Ionization potential
Excitation energy
orbitals
Geometry
11 Citations (Scopus)
Hamiltonians
Wave functions
Electron correlations
Ionization potential
Excitation energy
1999
6 Citations (Scopus)

Molecular Structure of 1,2,4,5-Tetracyanobenzene from Gas-Phase Electron Diffraction and Theoretical Calculations

Schultz, G., Szabados, A., Tarczay, G. & Zauer, K., 1999, In : Structural Chemistry. 10, 2, p. 149-155 7 p.

Research output: Contribution to journalArticle

Molecular Structure
Electron diffraction
Molecular structure
molecular structure
electron diffraction
29 Citations (Scopus)

Optimized partitioning in Rayleigh-Schrödinger perturbation theory

Szabados, Á. & Surján, P. R., Jul 23 1999, In : Chemical Physics Letters. 308, 3-4, p. 303-309 7 p.

Research output: Contribution to journalArticle

Hamiltonians
Electron correlations
Wave functions
perturbation theory
perturbation
2000
36 Citations (Scopus)

Optimized partitioning in perturbation theory: Comparison to related approaches

Surján, P. & Szabados, A., Mar 8 2000, In : The Journal of Chemical Physics. 112, 10, p. 4438-4446 9 p.

Research output: Contribution to journalArticle

Electron correlations
Excited states
perturbation theory
Molecules
excitation
2001
3 Citations (Scopus)

Near-degeneracy corrections for second-order perturbation theory: Comparison of two approaches

Szabados, A., Assfeld, X. & Surján, P., May 2001, In : Theoretical Chemistry Accounts. 105, 6, p. 408-412 5 p.

Research output: Contribution to journalArticle

perturbation theory
particle theory
perturbation
2002
10 Citations (Scopus)

Constant denominator perturbative schemes and the partitioning technique

Surján, P. & Szabados, A., Oct 5 2002, In : International Journal of Quantum Chemistry. 90, 1, p. 20-26 7 p.

Research output: Contribution to journalArticle

Hamiltonians
Wave functions
moments
expansion
energy
4 Citations (Scopus)

On the use of connected moments expansion with coupled cluster reference

Noga, J., Szabados, A. & Surján, P., May 2002, In : International Journal of Molecular Sciences. 3, 5, p. 508-521 14 p.

Research output: Contribution to journalArticle

Hamiltonians
moments
expansion
Wave functions
wave functions
2003
nanotubes
perturbation theory
scaling
Laplace transformation
interactions
12 Citations (Scopus)
nanotubes
perturbation theory
scaling
interactions
36 Citations (Scopus)

Molecular structure of carbene analogues: A computational study

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

Research output: Contribution to journalArticle

carbenes
Excited states
Ground state
Molecular structure
molecular structure
67 Citations (Scopus)

On the perturbation of multiconfiguration wave functions

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

Research output: Contribution to journalArticle

Hamiltonians
Wave functions
determinants
wave functions
formalism
2 Citations (Scopus)
Equations of motion
Ionization
equations of motion
ionization
Ionization potential
5 Citations (Scopus)

Optimized quasiparticle energies in many-body perturbation theory

Surján, P., Köhalmi, D. & Szabados, A., Feb 1 2003, In : Collection of Czechoslovak Chemical Communications. 68, 2, p. 331-339 9 p.

Research output: Contribution to journalArticle

Hamiltonians
Electron correlations
Wave functions
Electrons
2004
5 Citations (Scopus)

Convergence enhancement in perturbation theory

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

Research output: Contribution to journalArticle

Hamiltonians
34 Citations (Scopus)

Partitioning in multiconfiguration perturbation theory

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

Research output: Contribution to journalArticle

perturbation theory
shift
configurations
tuning
electron energy
2005
54 Citations (Scopus)

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, A., Tóth, G. & Surján, P., 2005, In : The Journal of Chemical Physics. 122, 13, 134105.

Research output: Contribution to journalArticle

perturbation theory
Hamiltonians
configuration interaction
Excited states
valence
13 Citations (Scopus)

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

Kohalmi, D., Szabados, A. & Surján, P., Jul 1 2005, In : Physical Review Letters. 95, 1, 013002.

Research output: Contribution to journalArticle

iteration
N electrons
purification
energy
5 Citations (Scopus)

Size dependence of Feenberg scaling

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

Research output: Contribution to journalArticle

scaling
perturbation theory
energy
2006
4 Citations (Scopus)

Coupled-cluster theory and the method of moments

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

Research output: Contribution to journalArticle

method of moments
Method of moments
Hamiltonians
Molecules
Wave functions
30 Citations (Scopus)
Carbon Nanotubes
bundles
Carbon nanotubes
carbon nanotubes
tubes
25 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, A. & Surján, P., Nov 2006, In : Physica Status Solidi (B) Basic Research. 243, 13, p. 3476-3479 4 p.

Research output: Contribution to journalArticle

Carbon Nanotubes
Nanotubes
Transition metals
Carbon nanotubes
nanotubes
69 Citations (Scopus)
Hamiltonians
scaling
2008
1 Citation (Scopus)
Point groups
Crystal symmetry
19 Citations (Scopus)

A sparse matrix based full-configuration interaction algorithm

Rolik, Z., Szabados, A. & Surján, P., 2008, In : The Journal of Chemical Physics. 128, 14, 144101.

Research output: Contribution to journalArticle

configuration interaction
dropouts
Hamiltonians
linear transformations
supercomputers
6 Citations (Scopus)
Electron correlations
Dangling bonds
Correlation methods
Chemical bonds
Molecular orbitals
47 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Carbon Nanotubes
Charge transfer
Carbon nanotubes
carbon nanotubes
charge transfer
2009
43 Citations (Scopus)

Comparative study of multireference perturbative theories for ground and excited states

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

Research output: Contribution to journalArticle

Excited states
Ground state
perturbation theory
ground state
excitation
5 Citations (Scopus)
Hamiltonians
conservation
Conservation
perturbation theory
symmetry
2010
35 Citations (Scopus)

Generalized Møller-Plesset partitioning in multiconfiguration perturbation theory

Kobayashi, M., Szabados, A., Nakai, H. & Surján, P., Jul 13 2010, In : Journal of Chemical Theory and Computation. 6, 7, p. 2024-2033 10 p.

Research output: Contribution to journalArticle

perturbation theory
Orthogonal functions
Wave functions
determinants
wave functions

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

Method of moments
Wave functions
Nonlinear equations
method of moments
perturbation theory
2 Citations (Scopus)

Zero-field-splitting in triplet-state nanotubes

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

Research output: Contribution to journalArticle

Crystal symmetry
Nanotubes
atomic energy levels
nanotubes
tubes
2011
2 Citations (Scopus)

Perturbative approximations to avoid matrix diagonalization

Surján, P. R. & Szabados, A., 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

scaling
molecular orbitals
approximation
Laplace transformation
Molecular orbitals
19 Citations (Scopus)

Sensitivity analysis of state-specific multireference perturbation theory

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

Research output: Contribution to journalArticle

Potential energy surfaces
sensitivity analysis
Sensitivity analysis
perturbation theory
Hamiltonians
9 Citations (Scopus)

Spin component scaling in multiconfiguration perturbation theory

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

Research output: Contribution to journalArticle

perturbation theory
scaling
Wave functions
dissociation
Decomposition
2012
3 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Hamiltonians
Hubbard model
Bosons
bosons
traps
6 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

requirements
Wave functions
Electronic structure
Program processors
central processing units
40 Citations (Scopus)

Strongly orthogonal geminals: Size-extensive and variational reference states

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

Research output: Contribution to journalArticle

Orthogonal functions
Orthogonal Functions
2013
23 Citations (Scopus)
curves
products
interactions
12 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Space Simulation
redundancy
Redundancy
perturbation theory
function space
8 Citations (Scopus)

Unitary perturbation theory applied to multiconfigurational reference functions

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

Research output: Contribution to journalArticle

Dimers
perturbation theory
Scandium
Hamiltonians
Molecules
2014
1 Citation (Scopus)

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

Eigenvalue
Resolvent Operator
Resolvent
Variational Principle
Electron
24 Citations (Scopus)

Perspectives of APSG-based multireference perturbation theories

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

Research output: Contribution to journalArticle

Wave functions
emerging
perturbation theory
wave functions
products

Preface

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

Research output: Contribution to journalArticle

5 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Fullerenes
Carbon Nanotubes
optical activity
Single-walled carbon nanotubes (SWCN)
fullerenes
2015
2 Citations (Scopus)

Energy error bars in direct configuration interaction iteration sequence

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

Research output: Contribution to journalArticle

linear operators
Wave functions
configuration interaction
iteration
Mathematical operators
15 Citations (Scopus)

Local spin from strongly orthogonal geminal wavefunctions

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

Research output: Contribution to journalArticle

Covalent bonds
Wave functions
Purification
Contamination
Molecules
4 Citations (Scopus)

Novel orthogonalization and biorthogonalization algorithms: Towards multistate multiconfiguration perturbation theory

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

Research output: Contribution to journalArticle

perturbation theory
matrices