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- Henri E. Bal, Raoul Bhoedjang, +46 authors Cees T. A. M. de Laat
- Operating Systems Review
- 2000

The Distributed ASCI Supercomputer (DAS) is a homogeneous wide-area distributed system consisting of four cluster computers at different locations. DAS has been used for research on communication software, parallel languages and programming systems, schedulers, parallel applications, and distributed applications. The paper gives a preview of the most… (More)

- G. te Velde, F. Matthias Bickelhaupt, +4 authors T. Ziegler
- Journal of Computational Chemistry
- 2001

We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb potential, and STO basis functions). Recent developments enhance the efficiency of ADF (e.g., parallelization, near order-N scaling, QM/MM) and its… (More)

- F. Matthias Bickelhaupt, Evert Jan Baerends
- Angewandte Chemie
- 2003

It has recently been argued that the barrier to rotation around the C C bond in ethane is not to be explained by the generally accepted picture of steric hindrance between vicinal C H bonds in the eclipsed conformation but is caused by more favorable orbital interaction in the staggered conformation. In that conformation the C H bonds at opposite ends of… (More)

In this paper we will calculate the effect of spin–orbit coupling on properties of closed shell molecules, using the zero-order regular approximation to the Dirac equation. Results are obtained using density functionals including density gradient corrections. Close agreement with experiment is obtained for the calculated molecular properties of a number of… (More)

We present a new relativistic formulation for the calculation of nuclear magnetic resonance ~NMR! shielding tensors. The formulation makes use of gauge-including atomic orbitals and is based on density functional theory. The relativistic effects are included by making use of the zeroth-order regular approximation. This formulation has been implemented and… (More)

- P. R. T. Schipper, Oleg V. Gritsenko, Stan J. A. van Gisbergen, Evert Jan Baerends
- 1999

An approximate Kohn–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 of excitation energies as well as of static and frequency-dependent multipole polarizabilities and hyperpolarizabilities within time-dependent density functional theory… (More)

- Delano P. Chong, Erik Van Lenthe, Stan J. A. van Gisbergen, Evert Jan Baerends
- Journal of Computational Chemistry
- 2004

Even-tempered Slater-type orbital basis sets were developed in 1973, based on total atomic energy optimization. Here, we revisit ET STOs and propose new sets based on past experience and recent computational studies. From preliminary atomic and molecular tests, these sets are shown to be very well balanced and to perform, at lower cost, almost as well as a… (More)

- Fan Wang, Tom Ziegler, Erik van Lenthe, Stan J A Van Gisbergen, Evert Jan Baerends
- The Journal of chemical physics
- 2005

In the present work, we propose a relativistic time-dependent density-functional theory (TDDFT) based on the two-component zeroth-order regular approximation and a noncollinear exchange-correlation (XC) functional. This two-component TDDFT formalism has the correct nonrelativistic limit and affords the correct threefold degeneracy of triplet excitations.… (More)

- Klaas J. H. Giesbertz, Oleg V. Gritsenko, Evert Jan Baerends
- The Journal of chemical physics
- 2010

The adiabatic approximation is problematic in time-dependent density matrix functional theory. With pure density matrix functionals (invariant under phase change of the natural orbitals) it leads to lack of response in the occupation numbers, hence wrong frequency dependent responses, in particular α(ω→0)≠α(0) (the static polarizability). We propose to… (More)

- Oleg V. Gritsenko, Evert Jan Baerends
- The Journal of chemical physics
- 2004

Time-dependent density functional theory (TDDFT) calculations of charge-transfer excitation energies omegaCT are significantly in error when the adiabatic local density approximation (ALDA) is employed for the exchange-correlation kernel fxc. We relate the error to the physical meaning of the orbital energy of the Kohn-Sham lowest unoccupied molecular… (More)