Recent papers

in press:

P. R. Surjan
Elektronlokalizáció és a kémiai kötés
Magyar Kémiai Folyóirat, (in press, 2019)


Zsuzsanna E. Mihalka, A. Szabados and R. P. R. Surjan
Application of the Cauchy integral formula as a tool of analytic continuation for the resummation of divergent perturbation series
Link at the Publisher
J. Chem. Phys. 150 031101 (2019) DOI:10.1063/1.5083191

D. Foldvari, Zs. Toth, P. R. Surjan, and A. Szabados
Geminal perturbation theory based on the unrestricted Hartree-Fock wavefunction
J. Chem. Phys. 150 (3), 034103 (2019) DOI: 10.1063/1.5060731

Péter R. Surján, Zsuzsanna É. Mihálka, \'Agnes Szabados
The inverse boundary value problem -- application in many-body perturbation theory
Theoretical Chemistry Accounts, 137(11) 149 (2018) DOI: 10.1007/s00214-018-2372-3

Zsuzsanna É. Mih\'alka and P\'eter R. Surj\'an,
Analytic-continuation approach to the resummation of divergent series in Rayleigh-Schrödinger perturbation theory,
PHYSICAL REVIEW A 96, 062106 (2017)

Zs. Mih\'alka, \'A. Szabados, and P\'eter R. Surj\'an,
Effect of partitioning on the convergence properties of the Rayleigh-Schr\"odinger Perturbation Series

J.Chem.Phys. 146(12):124121.
doi: 10.1063/1.4978898. (2017)

Péter R. Nagy, János Koltai, Péter R. Surján, Jeno Kürti and Ágnes Szabados, \\ Resonance Raman Optical Activity of Single Walled Chiral Carbon Nanotubes, J. Phys. Chem. A 2016, 120 (28), pp 5527–5538

P. R. Surján,
Geminal Approach

Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Theoretical and Computational Chemistry, Ed. Jan Reedijk, Hiromi Nakai et al., Elsevier, ISBN: 978-0-12-409547-2 (2016)

P. Jeszenszki, P.R. Surjan and A. Szabados, \\ Spin Symmetry and Size Consistency of Strongly Orthogonal Geminals, J. Chem. Theor. Comput., 2015, 11 (7), pp 3096–3103

Surjan, Peter, Jeszenszki, Peter and Szabados, Agnes, Role of triplet states in geminal-based perturbation theory, Molecular Physics, Volume 113, Issue 19-20, 2015, 10.1080/00268976.2015.1060366

P. Jeszenszki, V. Rassolov, P.R.Surjan, A. Szabados
Local Spin from strongly orthogonal geminal wavefunctions
Molecular Physics, 113, 249--259, 2015 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