• 888 Citations
  • 14 h-Index
20022018
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Research Output 2002 2018

  • 888 Citations
  • 14 h-Index
  • 22 Article
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Article
2018
Subroutines
Molecular orbitals
strings
Dimers
subroutines
2015
Fermions
Electric commutation
perturbation theory
operators
commutation
2014
5 Citations (Scopus)
Fermions
Electric commutation
operators
commutation
determinants
2013
204 Citations (Scopus)

An efficient linear-scaling CCSD(T) method based on local natural orbitals

Rolik, Z., Szegedy, L., Ladjánszki, I., Ladóczki, B. & Kállay, M., szept. 7 2013, In : The Journal of Chemical Physics. 139, 9, 094105.

Research output: Article

Molecular orbitals
scaling
orbitals
molecular orbitals
Molecules
1 Citation (Scopus)
physical chemistry
thermochemistry
sulfur
molecules
2011
123 Citations (Scopus)
Molecular orbitals
Molecules
molecules
molecular orbitals
Correlation methods
17 Citations (Scopus)
cost reduction
Cost reduction
orbitals
Costs
chemistry
29 Citations (Scopus)

High-accuracy theoretical thermochemistry of atmospherically important sulfur-containing molecules

Nagy, B., Szakács, P., Csontos, J., Rolik, Z., Tasi, G. & Kállay, M., júl. 7 2011, In : Journal of Physical Chemistry A. 115, 26, p. 7823-7833 11 p.

Research output: Article

Thermochemistry
thermochemistry
Sulfur
sulfur
heat of formation
2010
68 Citations (Scopus)
Thermochemistry
thermochemistry
Methane
Entropy
methane
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)
Hamiltonians
conservation
Conservation
perturbation theory
symmetry
2008
19 Citations (Scopus)
configuration interaction
dropouts
Hamiltonians
linear transformations
supercomputers
6 Citations (Scopus)
Electron correlations
Dangling bonds
Correlation methods
Chemical bonds
Molecular orbitals
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
33 Citations (Scopus)
Giant magnetoresistance
Magnetoresistance
magnetic measurement
Magnetic properties
spatial distribution
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
49 Citations (Scopus)

Multiconfiguration perturbation theory: Size consistency at second order

Szabados, G., Rolik, Z., Tóth, G. & Surján, P., márc. 15 2005, In : The Journal of Chemical Physics. 122, 11, 114104.

Research output: Article

Hamiltonians
Mathematical operators
perturbation theory
formulations
energy
2004
69 Citations (Scopus)
Magnetoresistance
Giant magnetoresistance
Multilayers
Decomposition
decomposition
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
2003
67 Citations (Scopus)
Hamiltonians
Wave functions
determinants
wave functions
formalism
2002
58 Citations (Scopus)
Giant magnetoresistance
Magnetoresistance
Magnetization
Magnetic properties
Multilayers