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

  • 818 Citations
  • 17 h-Index
  • 59 Article
2019
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: Article

Wave functions
Hamiltonians
perturbation theory
Electrons
scaling
2018
1 Citation (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: Article

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: Article

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., márc. 28 2017, In : Journal of Chemical Physics. 146, 12, 124121.

Research output: Article

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: Article

Capillary Action
Wave functions
Ground state
rings
approximation
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., júl. 21 2016, In : Journal of Physical Chemistry A. 120, 28, p. 5527-5538 12 p.

Research output: Article

optical activity
Single-walled carbon nanotubes (SWCN)
Thermodynamic properties
carbon nanotubes
Wave functions
2015
2 Citations (Scopus)
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., febr. 16 2015, In : Molecular Physics. 113, 3-4, p. 249-259 11 p.

Research output: Article

Covalent bonds
Wave functions
Purification
Contamination
Molecules
4 Citations (Scopus)
perturbation theory
matrices
7 Citations (Scopus)

Role of triplet states in geminal-based perturbation theory

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

Research output: Article

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., máj. 28 2015, In : Journal of Chemical Theory and Computation. 11, 7, p. 3096-3103 8 p.

Research output: Article

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: Article

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: Article

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: Article

5 Citations (Scopus)
Fullerenes
Carbon Nanotubes
optical activity
Single-walled carbon nanotubes (SWCN)
fullerenes
2013
23 Citations (Scopus)
curves
products
interactions
12 Citations (Scopus)
Space Simulation
redundancy
Redundancy
perturbation theory
function space
8 Citations (Scopus)
Dimers
perturbation theory
Scandium
Hamiltonians
Molecules
2012
2 Citations (Scopus)
Hamiltonians
Hubbard model
Bosons
bosons
traps
6 Citations (Scopus)
requirements
Wave functions
Electronic structure
Program processors
central processing units
38 Citations (Scopus)

Strongly orthogonal geminals: Size-extensive and variational reference states

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

Research output: Article

Orthogonal functions
Orthogonal Functions
2011
19 Citations (Scopus)
Potential energy surfaces
sensitivity analysis
Sensitivity analysis
perturbation theory
Hamiltonians
9 Citations (Scopus)

Spin component scaling in multiconfiguration perturbation theory

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

Research output: Article

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., júl. 13 2010, In : Journal of Chemical Theory and Computation. 6, 7, p. 2024-2033 10 p.

Research output: Article

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., okt. 8 2010, In : Chemical Physics Letters. 498, 4-6, p. 292-295 4 p.

Research output: Article

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: Article

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
18 Citations (Scopus)
configuration interaction
dropouts
Hamiltonians
linear transformations
supercomputers
5 Citations (Scopus)
Electron correlations
Dangling bonds
Correlation methods
Chemical bonds
Molecular orbitals
47 Citations (Scopus)
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., jún. 4 2006, In : Journal of Molecular Structure: THEOCHEM. 768, 1-3, p. 17-23 7 p.

Research output: Article

method of moments
Method of moments
Hamiltonians
Molecules
Wave functions
29 Citations (Scopus)
Carbon Nanotubes
bundles
Carbon nanotubes
carbon nanotubes
tubes
25 Citations (Scopus)
Carbon Nanotubes
Nanotubes
Transition metals
Carbon nanotubes
nanotubes
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: Article

perturbation theory
Hamiltonians
configuration interaction
Excited states
valence
10 Citations (Scopus)
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: Article

scaling
perturbation theory
energy
2004
5 Citations (Scopus)
Hamiltonians
34 Citations (Scopus)

Partitioning in multiconfiguration perturbation theory

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

Research output: Article

perturbation theory
shift
configurations
tuning
electron energy
2003
11 Citations (Scopus)
nanotubes
perturbation theory
scaling
interactions
nanotubes
perturbation theory
scaling
Laplace transformation
interactions
36 Citations (Scopus)
carbenes
Excited states
Ground state
Molecular structure
molecular structure
65 Citations (Scopus)
Hamiltonians
Wave functions
determinants
wave functions
formalism
2 Citations (Scopus)
Equations of motion
Ionization
equations of motion
ionization
Ionization potential
5 Citations (Scopus)
Hamiltonians
Electron correlations
Wave functions
Electrons
2002
10 Citations (Scopus)
Hamiltonians
Wave functions
moments
expansion
energy