Research Output per year
Research Output 1996 2019
- 1 - 50 out of 59 results
- Publication Year, Title (ascending)
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: Article
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., szept. 1997, In : Solid State Communications. 103, 11, p. 639-644 6 p.Research output: Article
Band structure
Polymers
Damping
damping
polymers
1998
5
Citations
(Scopus)
Dyson-corrected orbital energies for the perturbative treatment of electron correlation
Surján, P. & Szabados, A., 1998, In : International Journal of Quantum Chemistry. 69, 6, p. 713-719 7 p.Research output: Article
Electron correlations
Ionization potential
Excitation energy
orbitals
Geometry
11
Citations
(Scopus)
Nonconventional partitioning of the many-body hamiltonian for studying correlation effects
Surján, P., Kállay, M. & Szabados, A., 1998, In : International Journal of Quantum Chemistry. 70, 4-5, p. 571-581 11 p.Research output: Article
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: Article
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., júl. 23 1999, In : Chemical Physics Letters. 308, 3-4, p. 303-309 7 p.Research output: Article
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., márc. 8 2000, In : The Journal of Chemical Physics. 112, 10, p. 4438-4446 9 p.Research output: Article
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., máj. 2001, In : Theoretical Chemistry Accounts. 105, 6, p. 408-412 5 p.Research output: Article
perturbation theory
particle theory
perturbation
2002
10
Citations
(Scopus)
Constant denominator perturbative schemes and the partitioning technique
Surján, P. & Szabados, A., okt. 5 2002, In : International Journal of Quantum Chemistry. 90, 1, p. 20-26 7 p.Research output: Article
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., máj. 2002, In : International Journal of Molecular Sciences. 3, 5, p. 508-521 14 p.Research output: Article
Hamiltonians
moments
expansion
Wave functions
wave functions
2003
12
Citations
(Scopus)
Laplace-transformed denominators in perturbation theory: Linear-scaling second-order treatment of weakly interacting nanostructures
Surján, P., Lázár, A. & Szabados, A., dec. 2003, In : Physical Review A. 68, 6Research output: Article
nanotubes
perturbation theory
scaling
interactions
Laplace-transformed denominators in perturbation theory: Linear-scaling second-order treatment of weakly interacting nanostructures
Surján, P. R., Lázár, A. & Szabados, A., jan. 1 2003, In : Physical Review A - Atomic, Molecular, and Optical Physics. 68, 6, 1 p.Research output: Article
nanotubes
perturbation theory
scaling
Laplace transformation
interactions
36
Citations
(Scopus)
Molecular structure of carbene analogues: A computational study
Szabados, A. & Hargittai, M., máj. 29 2003, In : Journal of Physical Chemistry A. 107, 21, p. 4314-4321 8 p.Research output: Article
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., júl. 22 2003, In : The Journal of Chemical Physics. 119, 4, p. 1922-1928 7 p.Research output: Article
Hamiltonians
Wave functions
determinants
wave functions
formalism
2
Citations
(Scopus)
Optimized partitioning in PT: Application for the equation of motion describing ionization processes
Szabados, A. & Surján, P., márc. 15 2003, In : International Journal of Quantum Chemistry. 92, 2 SPEC., p. 160-167 8 p.Research output: Article
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., febr. 1 2003, In : Collection of Czechoslovak Chemical Communications. 68, 2, p. 331-339 9 p.Research output: Article
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: Article
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
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
13
Citations
(Scopus)
Idempotency-conserving iteration scheme for the one-electron density matrix
Kohalmi, D., Szabados, A. & Surján, P., júl. 1 2005, In : Physical Review Letters. 95, 1, 013002.Research output: Article
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
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
30
Citations
(Scopus)
Intertube interactions in carbon nanotube bundles
Szabados, A., Bíró, L. & Surján, P., 2006, In : Physical Review B - Condensed Matter and Materials Physics. 73, 19, 195404.Research output: Article
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: Article
Carbon Nanotubes
Nanotubes
Transition metals
Carbon nanotubes
nanotubes
69
Citations
(Scopus)
Theoretical interpretation of Grimme's spin-component-scaled second order Møller-Plesset theory
Szabados, A., 2006, In : The Journal of Chemical Physics. 125, 21, 214105.Research output: Article
Hamiltonians
scaling
2008
1
Citation
(Scopus)
A note on the symmetry properties of Löwdin's orthogonalization schemes
Rokob, T., Szabados, A. & Surján, P., jún. 2008, In : Collection of Czechoslovak Chemical Communications. 73, 6-7, p. 937-944 8 p.Research output: Article
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: Article
configuration interaction
dropouts
Hamiltonians
linear transformations
supercomputers
6
Citations
(Scopus)
Frozen localized molecular orbitals in electron correlation calculations - Exploiting the Hartree-Fock density matrix
Surján, P., Kohalmi, D., Rolik, Z. & Szabados, A., jan. 4 2008, In : Chemical Physics Letters. 450, 4-6, p. 400-403 4 p.Research output: Article
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., jún. 3 2008, In : Physical Review B - Condensed Matter and Materials Physics. 77, 24, 245403.Research output: Article
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: Article
Excited states
Ground state
perturbation theory
ground state
excitation
5
Citations
(Scopus)
Multipartitioning møller-plesset perturbation theory: Size-extensivity at third order and symmetry conservation
Rolik, Z. & Szabados, A., 2009, In : International Journal of Quantum Chemistry. 109, 11, p. 2554-2563 10 p.Research output: Article
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., 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
2011
19
Citations
(Scopus)
Sensitivity analysis of state-specific multireference perturbation theory
Szabados, A., máj. 7 2011, In : The Journal of Chemical Physics. 134, 17, 174113.Research output: Article
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
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., jún. 5 2012, In : Chemical Physics. 401, p. 208-216 9 p.Research output: Article
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., febr. 2012, In : Theoretical Chemistry Accounts. 131, 2, p. 1-6 6 p.Research output: Article
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., márc. 2012, In : Journal of Mathematical Chemistry. 50, 3, p. 534-551 18 p.Research output: Article
Orthogonal functions
Orthogonal Functions
2013
23
Citations
(Scopus)
Linearized coupled cluster corrections to antisymmetrized product of strongly orthogonal geminals: Role of dispersive interactions
Zoboki, T., Szabados, A. & Surján, P., jún. 11 2013, In : Journal of Chemical Theory and Computation. 9, 6, p. 2602-2608 7 p.Research output: Article
curves
products
interactions
12
Citations
(Scopus)
Spin-adaptation and redundancy in state-specific multireference perturbation theory
Jeszenszki, P., Surján, P. & Szabados, A., márc. 28 2013, In : The Journal of Chemical Physics. 138, 12, 124110.Research output: Article
Space Simulation
redundancy
Redundancy
perturbation theory
function space
8
Citations
(Scopus)
Unitary perturbation theory applied to multiconfigurational reference functions
Nagy, P. R. & Szabados, A., febr. 5 2013, In : International Journal of Quantum Chemistry. 113, 3, p. 230-238 9 p.Research output: Article
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: 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)
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: Article
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: Article
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)
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: Article
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