• 837 Citations
  • 17 h-Index
19962019
If you made any changes in Pure these will be visible here soon.

Research Output 1996 2019

  • 837 Citations
  • 17 h-Index
  • 59 Article
  • 2 Chapter
Filter
Article
Article
1 Citation (Scopus)
Point groups
Crystal symmetry
Cauchy integral formula
Electron correlations
perturbation
Molecules
power series
19 Citations (Scopus)
configuration interaction
dropouts
Hamiltonians
linear transformations
supercomputers
Electrons
functionals
electrons
Electron-electron interactions
energy
3 Citations (Scopus)
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: Article

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: Article

perturbation theory
Hamiltonians
configuration interaction
Excited states
valence
10 Citations (Scopus)
Hamiltonians
Wave functions
moments
expansion
energy
5 Citations (Scopus)
Hamiltonians
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
12 Citations (Scopus)
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., márc. 28 2017, In : Journal of Chemical Physics. 146, 12, 124121.

Research output: Article

Hamiltonians
perturbation
perturbation theory
operators
expansion
3 Citations (Scopus)
Hamiltonians
Hubbard model
Bosons
bosons
traps
2 Citations (Scopus)
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: Article

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., 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
13 Citations (Scopus)
iteration
N electrons
purification
energy
47 Citations (Scopus)
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., febr. 16 2015, In : Molecular Physics. 113, 3-4, p. 249-259 11 p.

Research output: Article

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: Article

Eigenvalue
Resolvent Operator
Resolvent
Variational Principle
Electron
6 Citations (Scopus)
requirements
Wave functions
Electronic structure
Program processors
central processing units
6 Citations (Scopus)
Molecular Structure
Electron diffraction
Molecular structure
molecular structure
electron diffraction
36 Citations (Scopus)
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: Article

Correlation methods
Wave functions
Byproducts
products
Potential energy
3 Citations (Scopus)
perturbation theory
particle theory
perturbation
11 Citations (Scopus)
Hamiltonians
Wave functions
Electron correlations
Ionization potential
Excitation energy
4 Citations (Scopus)
perturbation theory
matrices
67 Citations (Scopus)
Hamiltonians
Wave functions
determinants
wave functions
formalism
4 Citations (Scopus)
Hamiltonians
moments
expansion
Wave functions
wave functions
36 Citations (Scopus)
Electron correlations
Excited states
perturbation theory
Molecules
excitation
2 Citations (Scopus)
Equations of motion
Ionization
equations of motion
ionization
Ionization potential
29 Citations (Scopus)
Hamiltonians
Electron correlations
Wave functions
perturbation theory
perturbation
5 Citations (Scopus)
Hamiltonians
Electron correlations
Wave functions
Electrons
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
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

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
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
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
25 Citations (Scopus)
Carbon Nanotubes
Nanotubes
Transition metals
Carbon nanotubes
nanotubes
19 Citations (Scopus)
Potential energy surfaces
sensitivity analysis
Sensitivity analysis
perturbation theory
Hamiltonians
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