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

  • 829 Citations
  • 17 h-Index
  • 59 Article
  • 2 Chapter
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Article
2019

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
Electrons
functionals
electrons
Electron-electron interactions
energy

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
2018
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
1 Citation (Scopus)

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

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

Research output: Contribution to journalArticle

boundary value problems
Boundary value problems
Partial differential equations
perturbation theory
partial differential equations
2017
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
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
2016
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
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
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
4 Citations (Scopus)

Spin Symmetry and Size Consistency of Strongly Orthogonal Geminals

Jeszenszki, P., Surján, P. & Szabados, A., May 28 2015, In : Journal of Chemical Theory and Computation. 11, 7, p. 3096-3103 8 p.

Research output: Contribution to journalArticle

Wave functions
symmetry
Contamination
products
projection
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
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
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
39 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
2011
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
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
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
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
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
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
68 Citations (Scopus)
Hamiltonians
scaling
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
10 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
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
2003
12 Citations (Scopus)
nanotubes
perturbation theory
scaling
interactions
nanotubes
perturbation theory
scaling
Laplace transformation
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
66 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
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