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

  • 837 Citations
  • 17 h-Index
  • 60 Article
  • 2 Chapter
2015
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: Contribution to journalArticle

perturbation theory
matrices
7 Citations (Scopus)

Role of triplet states in geminal-based perturbation theory

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

Research output: Contribution to journalArticle

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

Research output: Contribution to journalArticle

Wave functions
symmetry
Contamination
products
projection
2016
chemistry
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., Jul 21 2016, In : Journal of Physical Chemistry A. 120, 28, p. 5527-5538 12 p.

Research output: Contribution to journalArticle

optical activity
Single-walled carbon nanotubes (SWCN)
Thermodynamic properties
carbon nanotubes
Wave functions
2017
1 Citation (Scopus)

Effect of partitioning on the convergence properties of the Rayleigh-Schrödinger perturbation series

Mihálka, Z., Szabados, A. & Surján, P. R., Mar 28 2017, In : Journal of Chemical Physics. 146, 12, 124121.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

Capillary Action
Wave functions
Ground state
rings
approximation
2018
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: Contribution to journalArticle

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: Contribution to journalArticle

boundary value problems
Boundary value problems
Partial differential equations
perturbation theory
partial differential equations
2019

Application of the Cauchy integral formula as a tool of analytic continuation for the resummation of divergent perturbation series

Mihálka, Z., Szabados, A. & Surján, P. R., Jan 21 2019, In : Journal of Chemical Physics. 150, 3, 031101.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

Wave functions
Hamiltonians
perturbation theory
Electrons
scaling