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

  • 837 Citations
  • 17 h-Index
  • 59 Article
  • 2 Chapter
1 Citation (Scopus)
Point groups
Crystal symmetry

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

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

Research output: Contribution to journalArticle

Cauchy integral formula
Electron correlations
perturbation
Molecules
power series
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
Electrons
functionals
electrons
Electron-electron interactions
energy
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
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
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
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
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
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
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
5 Citations (Scopus)
Electron correlations
Ionization potential
Excitation energy
orbitals
Geometry
1 Citation (Scopus)

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

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

Research output: Contribution to journalArticle

Hamiltonians
perturbation
perturbation theory
operators
expansion
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
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
6 Citations (Scopus)
Electron correlations
Dangling bonds
Correlation methods
Chemical bonds
Molecular orbitals

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

Wave functions
Hamiltonians
perturbation theory
Electrons
scaling
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
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
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
30 Citations (Scopus)
Carbon Nanotubes
bundles
Carbon nanotubes
carbon nanotubes
tubes
nanotubes
perturbation theory
scaling
Laplace transformation
interactions
12 Citations (Scopus)
nanotubes
perturbation theory
scaling
interactions
23 Citations (Scopus)
curves
products
interactions
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
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
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
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
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
5 Citations (Scopus)
Hamiltonians
conservation
Conservation
perturbation theory
symmetry
2 Citations (Scopus)

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

Correlation methods
Wave functions
Byproducts
products
Potential energy
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
11 Citations (Scopus)
Hamiltonians
Wave functions
Electron correlations
Ionization potential
Excitation energy
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

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
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
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
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
2 Citations (Scopus)
Equations of motion
Ionization
equations of motion
ionization
Ionization potential
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
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
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
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
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

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

chemistry
4 Citations (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

optical activity
Single-walled carbon nanotubes (SWCN)
Thermodynamic properties
carbon nanotubes
Wave functions
1 Citation (Scopus)

Ring coupled-cluster doubles correction to geminal wavefunctions

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

Research output: Contribution to journalArticle

Capillary Action
Wave functions
Ground state
rings
approximation
7 Citations (Scopus)

Role of triplet states in geminal-based perturbation theory

Surján, P., Jeszenszki, P. & Szabados, A., Jul 1 2015, (Accepted/In press) In : Molecular Physics.

Research output: Contribution to journalArticle

Wave functions
atomic energy levels
perturbation theory
wave functions
dissociation
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