Recent papers

in press:

P. Jeszenszki, V. Rassolov, P.R.Surjan, A. Szabados
Local Spin from strongly orthogonal geminal wavefunctions
Molecular Physics, 2014 (in press), DOI: 10.1080/00268976.2014.936919


P.R. Nagy, L. Biro, J. Koltai, P.R. Surjan, A. Szabados, J. Kurti
Theoretical vibrational optical activity of chiral carbon nanoparticles: fullerenes and carbon nanotubes
physica status solidi (b) 251 2451-2456 (2014)

P\'eter R. Nagy, P\'eter R. Surj\'an and \'Agnes Szabados
Vibrational optical activity of chiral carbon nanoclusters treated by a generalized $\pi$-electron method
J. Chem. Phys. 140 044112 (2014)

P\'eter Jeszenszki, P\'eter R. Nagy, Tam\'as Zoboki, \'Agnes Szabados and P\'eter R. Surj\'an
Perspectives of APSG-based multireference perturbation theories
Int. J. Quantum Chem. 114 1048--1052 (2014)

T. Zoboki, A. Szabados and P. R. Surjan
Linearized Coupled Cluster Corrections to Antisymmetrized Product of Strongly Orthogonal Geminals: Role of Dispersive Interactions
J Chem Theor Comput 9 2602 DOI : 10.1021/ct400138m (2013)

Peter Jeszenszki, Peter R. Surjan, and Agnes Szabados
Spin-adaptation and redundancy in state-specific multireference perturbation theory
J. Chem. Phys. 138, 124110 (2013) ;

Tamas Zoboki, Peter Jeszenszki, and Peter R. Surjan
Composite particles in quantum chemistry: from two-electron bonds to cold atom
Int. J. Quantum Chem., 113: 185–189 (2013) doi: 10.1002/qua.24125

Ágnes Szabados, Péter Jeszenszki, Péter R. Surján
Efficient iterative diagonalization of the Bose-Hubbard model for ultracold bosons in a periodic optical trap
Chem. Phys. 401 208–21 (2012)

Peter R. Nagy, Peter R. Surjan, Agnes Szabados
Mayer’s orthogonalization: relation to the Gram-Schmidt and L¨owdin’s symmetrical scheme
Theoretical Chemical Accounts 131 1109 (2012)

P\'eter R. Surj\'an, \'Agnes Szabados, P\'eter Jeszenszki, and Tam\'as Zoboki
Strongly orthogonal geminals: size-extensive and variational reference states
J. Math. Chem. 50 534 -- 551 (2012)

Peter R. Surjan and Agnes Szabados
Perturbative approximations to avoid matrix diagonalization
Linear-Scaling Techniques in Quantum Chemistry: Methods and Applications, Ed. Robert Zalesny, Jerzy Leszczynski, Manthos Papadopoulos, and Paul G. Mezey, Springer, Berlin, 2011

T. Zoboki and P. R. Surj\'an
A stationary property of the APSG wave function
J. Math. Chem. 49 1217 -- 1225 (2011)

Peter Szakacs, Agnes Szabados and Peter R. Surjan
Zero-field-splitting in triplet-state nanotubes
Chemical Physics Letters, 498 292-295 (2010)

Masato Kobayashi, \'Agnes Szabados, Hiromi Nakai and P\'eter R. Surj\'an
Multiconfiguration perturbation theory III: a generalized M\o ller--Plesset partitioning
J. Chem. Theory Comput. 2010 6(7), pp 2024–2033
DOI: 10.1021/ct1001939

P\'eter R. Surj\'an and \'Agnes Szabados
On the coupled-cluster equations. Stability analysis and nonstandard correction schemes
Chapter 19, In: Recent Progress in Coupled Cluster Methods: Theory and Applications, Ed. P. Carsky, J. Paldus and J. Pittner, Springer, Berlin, 2010

P. Szak\'acs, D. Kocsis and P. Surj\'an
Jahn-Teller distortion of ionized and excited carbon nanotubes
J. Chem. Phys. 132 034309 (2010)

Mark R. Hoffmann, Dipayan Datta, Sanghamitra Das, Debashis Mukherjee, \'Agnes Szabados, Zolt\'an Rolik, and P\'eter R. Surj\'an
Comparative study of multireference perturbative theories for ground and excited states
J. Chem. Phys 131 204104 (2009)

A. Szabados and P.R. Surjan
Fermi-vacuum invariance in multiconfiguration perturbation theory Progress in Theoretical Chemistry and Physics Vol. 19 pp 257 (2009)

P.R. Surján
Iterációs kvantumkémiai módszerek konvergenciatulajdonságairól Magyar Kemiai Folyoirat 114(4) 160 (2008)

T. A. Rokob, Á. Szabados and P.R. Surján
A note on the symmetry properties of Löwdin's orthogonalization schemes
Coll. Czech.Chem.Commun. 73 937--944 (2008) (Special issue Dedicated to Professor Rudolf Zahradnik on the occasion of his 80th birthday)

P. Szakács and P.R. Surján
Stability Conditions for the Coupled Cluster Equations
(Special Issue dedicated to the 60th birthday of Prof. Karol Jankowski)
Int. J. Quantum Chem. 108 2043 - 2052 (2008)

V. Zólyomi, J. Koltai, Á. Rusznyák, J. Kürti, Á. Gali, F. Simon, H. Kuzmany, Á. Szabados, and P. R. Surján
Intershell interaction in double walled carbon nanotubes: Charge transfer and orbital mixing
Phys. Rev. B 77, 245403 (2008)

P. Szakács, Debashis Mukherjee, Sanghamitra Das and P.R. Surján
Effective pi-electron Hamiltonian for small-radii nanotubes: novel interpretation of curvature-induced conductivity of the (5,0) carbon nanotube
Phys. Rev. B (Brief Commun.) B 77, 193407 (2008)

Kürti Jenő, Kamarás Katalin, Szalay Péter és Surján Peter
Teller Ede ujjlenyomatai a molekulafizikában
Teller Ede 100-adik születésnapjára
Magyar Tudomány III. 301 (2007)

Zoltán Rolik, Ágnes Szabados and P.R. Surján
A sparse matrix based Full-CI algorithm
J. Chem. Phys. 128 144101 (2008)

Zs. Szalay and P.R. Surján
Distorted s-type orbitals: the H2+ problem revisited
J. Math. Chem. 43 227 (2008)

P. Szakács and P.R. Surján
Iterative solution of Bloch-type equations: stability conditions and chaotic behavior
J. Math. Chem. 43 314 (2008)

P. R. Surján, D. Kőhalmi, Z. Rolik and Á. Szabados
Frozen Localized Molecular Orbitals in Electron Correlation Calculations -- Exploiting the Hartree-Fock Density Matrix
Chem. Phys. Letters 450 400-403 (2007)

P.R. Surján
Natural orbitals in CIS and singular-value decomposition
Chem. Phys. Letters 439 303-304 (2007)

Surján P.
Útban az óriásmolekulák felé: "lineárisan skálázódó" elméleti kémiai módszerek
Magyar Tudomány 2006/5 585 (2006)

V. Zólyomi, Á. Rusznyák, J. Kürti, Á. Gali, F. Simon, H. Kuzmany, Á. Szabados, and P. R. Surján
Semiconductor-to-metal transition of double walled carbon nanotubes induced by inter-shell interaction
phys. stat. sol. (b) 243 3476 (2006)

Z. Rolik, Á. Szabados, D. Kôhalmi, P. R. Surján
Coupled-cluster theory and the method of moments
J.Mol.Struct. (THEOCHEM) 768 17 (2006)
(Invited paper, dedicated to professor Debashis Mukherjee on the occasion of his 60th birthday)

Zs. Szekeres, P. G. Mezey and P. R. Surján
Diagonalization-free initial guess to SCF calculations for large molecules
Chem. Phys. Letters 424 420 (2006)

Á. Szabados, L. P. Bíro and P. R. Surján
Intertube interactions in carbon nanotube bundles
Phys. Rev. B 73 195404 (2006)

P.R. Surján and G. Tóth
The High-rank Hartree-Fock Method as an Averaging Procedure
Molecular Physics 104 2037 (2006)
(Invited paper, Dedicated to professor Andrzej Sadlej on the occasion of his 65th birthday)

Kôhalmi D., Lázár A., Szabados Á. és Surján P.
Szén nanocsövek közötti kölcsönhatások
Magyar Kémiai Folyóirat 111 12 (2005)

Lijie Wang, Peter L. Warburton, Zsolt Szekeres, Peter Surjan and Paul G. Mezey
Stability and Properties of Polyhelicenes and Annelated Fused-Ring Carbon Helices: Models Toward Helical Graphites
J. Chem. Inf. Model. 45 850-855 (2005)

Dóra Kôhalmi, Ágnes Szabados and Péter R. Surján
Idempotency-conserving iteration scheme for the one-electron density matrix
Phys. Rev. Letters 95 13002 (2005)

Péter R. Surján
The MP2 energy as a functional of the Hartree-Fock density matrix
Chem. Phys. Letters 406 318-320 (2005)

Rajat K. Chaudhuri, Karl F. Freed, Gabriel Hose, Piotr Piecuch, Karol Kowalski, Marta Wloch, Sudip Chattopadhyay, Debashis Mukherjee, Zoltán Rolik, Ágnes Szabados, Gábor Tóth, and Péter R. Surján
Comparison of low-order multireference many-body perturbation theories
J.Chem.Phys. 122 134105 (2005)

Ágnes Szabados, Zoltán Rolik, Gábor Tóth and Péter R. Surján
Multiconfiguration perturbation theory: size-consistency at second order
J.Chem.Phys. 122 114104 (2005)

Péter R. Surján and Ágnes Szabados
On the size-dependence of Feenberg scaling
Int. J. Quantum. Chem. 101 287-290 (2005)

Péter R. Surján and Ágnes Szabados
in: Fundamental World of Quantum Chemistry, A Tribute to the Memory of Per-Olov Lowdin, Vol. III. 129-185 edited by E. J. Brändas and E. S. Kryachko, Kluwer, Dordrecht, (2004)

Péter R. Surján, Zoltán Rolik, Ágnes Szabados and Dóra Kôhalmi
Partitioning in Multiconfiguration Perturbation Theory
Ann. Phys. (Leipzig) 13 223-231 (2004)

P.R. Surján and Á. Szabados
Convergence enhancement in perturbation theory
Coll.Czech.Chem.Commun. 69 105 (2004)
(invited paper in a volume Dedicated to Professor Rudolf Zahradník on the occasion of his 70th birthday)