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An approximate Kohnâ€“Sham exchange-correlation potential nxc SAOP is developed with the method of statistical averaging of ~model! orbital potentials ~SAOP! and is applied to the calculation ofâ€¦ (More)

- Evelinda Baerends, O. V. Gritsenko, Ryan Van Meer
- Physical chemistry chemical physics : PCCP
- 2013

A number of consequences of the presence of the exchange-correlation hole potential in the Kohn-Sham potential are elucidated. One consequence is that the HOMO-LUMO orbital energy difference in theâ€¦ (More)

A definition of key quantities of the Kohn-Sham form of density-functional theory such as the exchangecorrelation potential vxc and the energy density Â«xc in terms of wave-function quantities ~oneandâ€¦ (More)

- G A Chumakova, N G Veselovskaia, O. V. Gritsenko, A A Kozarenko, Evgeny A. Subbotin
- Kardiologiia
- 2013

AIM
To study effect of epicardial adiposity on risk of development and severity of coronary atherosclerosis.
MATERIAL AND METHODS
We registered classical metabolic risk factors (RF) and additionalâ€¦ (More)

- Ryan Van Meer, O. V. Gritsenko, Evelinda Baerends
- The Journal of chemical physics
- 2017

Straightforward interpretation of excitations is possible if they can be described as simple single orbital-to-orbital (or double, etc.) transitions. In linear response time-dependent densityâ€¦ (More)

Time-dependent density functional theory ~TDDFT! is applied for calculation of the excitation energies of the dissociating H2 molecule. The standard TDDFT method of adiabatic local densityâ€¦ (More)

- Ryan Van Meer, O. V. Gritsenko, Evelinda Baerends
- The Journal of chemical physics
- 2014

Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies Ï‰Î± and oscillator strengths fÎ± for two-electron systems if extended toâ€¦ (More)

- Ryan Van Meer, O. V. Gritsenko, Klaas J. H. Giesbertz, Evelinda Baerends
- The Journal of chemical physics
- 2013

The key characteristics of electronic excitations of many-electron systems, the excitation energies Ï‰Î± and the oscillator strengths fÎ±, can be obtained from linear response theory. In one-electronâ€¦ (More)

- Ryan Van Meer, O. V. Gritsenko, Evelinda Baerends
- The Journal of chemical physics
- 2018

Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrixâ€¦ (More)

- Stan J. A. van Gisbergen, V. P. Osinga, O. V. Gritsenko, Rien van Leeuwen, J. G. Snijders, Evelinda Baerends
- 1996

The exchange-correlation potentials vxc which are currently fashionable in density functional theory ~DFT!, such as those obtained from the local density approximation ~LDA! or generalized gradientâ€¦ (More)