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- Peter Cronstrand, Branislav Jansik, Dan Jonsson, Yongyao Luo, Hans Ã…gren
- The Journal of chemical physics
- 2004

Three-photon absorption probabilities delta(3PA) have been calculated through application of a recently derived method for cubic response functions within density functional theory (DFT).â€¦ (More)

- Antonio Michele Rizzo, Branislav Jansik, Thomas Bondo Pedersen, Hans Ã…gren
- The Journal of chemical physics
- 2006

The origin dependence of the expression of two-photon circular dichroism in the length formulation employed by the authors in a recent computational study [B. Jansik et al., Chem. Phys. Lett. 414,â€¦ (More)

- Kestutis Aidas, Celestino Angeli, +81 authors Hans Ã…gren
- Wiley interdisciplinary reviews. Computationalâ€¦
- 2014

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MÃ¸ller-Plesset,â€¦ (More)

- Branislav Jansik, Stinne Host, Poul Jorgensen, Jeppe Olsen, Trygve Helgaker
- The Journal of chemical physics
- 2007

We present a robust linear-scaling algorithm to compute the symmetric square-root or Lowdin decomposition of the atomic-orbital overlap matrix. The method is based on Newton-Schulz iterations with aâ€¦ (More)

- Stinne HÃ¸st, Jeppe Olsen, Branislav Jansik, Lea ThÃ¸gersen, Poul JÃ¸rgensen, Trygve Helgaker
- The Journal of chemical physics
- 2008

We present a novel method for the optimization of Hartree-Fock and Kohn-Sham energies that does not suffer from the flaws of the conventionally used two-step Roothaan-Hall (RH) with direct inversionâ€¦ (More)

- Ida-Marie HÃ¸yvik, Branislav Jansik, Kasper Bruun Kristensen, Poul JÃ¸rgensen
- Journal of Computational Chemistry
- 2013

Using the three-level energy optimization procedure combined with a refined version of the least-change strategy for the orbitals--where an explicit localization is performed at the valence basisâ€¦ (More)

- Branislav Jansik, Stinne HÃ¸st, Mikael P. Johansson, Jeppe Olsen, Poul JÃ¸rgensen, Trygve Helgaker
- Physical chemistry chemical physics : PCCP
- 2009

A hierarchical optimisation strategy has been introduced for minimising the Hartree-Fock/Kohn-Sham energy, consisting of three levels (3L): an atom-in-a-molecule optimisation, a valence-basisâ€¦ (More)

- Kasper Kristensen, Ida-Marie HÃ¸yvik, +4 authors Jacek Jakowski
- Physical chemistry chemical physics : PCCP
- 2012

Divide-Expand-Consolidate (DEC) is a local correlation method where the inherent locality of the electron correlation problem is used to express the correlated calculation on a large molecular systemâ€¦ (More)

- Angelika Baranowska, Antonio Michele Rizzo, Branislav Jansik, Sonia Coriani
- The Journal of chemical physics
- 2006

The nonlinear changes induced in the refractive index and in the optical rotatory dispersion when radiation interacts with a chiral system are studied computationally. The molecular parametersâ€¦ (More)

- Stinne HÃ¸st, Branislav Jansik, Jeppe Olsen, Poul JÃ¸rgensen, Simen Reine, Trygve Helgaker
- Physical chemistry chemical physics : PCCP
- 2008

Kohn-Sham density-functional calculations are used in many branches of science to obtain information about the electronic structure of molecular systems and materials. Unfortunately, the traditionalâ€¦ (More)