Georg K. H. Madsen

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Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector(More)
The frequency of infection in 197 patients undergoing elective colorectal surgery and having either no blood transfusion, transfusion with whole blood, or filtered blood free from leucocytes and platelets was investigated in a prospective randomized trial. Natural killer cell function was measured before operation and 3, 7 and 30 days after surgery in 60(More)
The electronic nature of low-barrier hydrogen bonds (LBHBs) in enzymatic reactions is discussed based on combined low temperature neutron and x-ray diffraction experiments and on high level ab initio calculations by using the model substrate benzoylacetone. This molecule has a LBHB, as the intramolecular hydrogen bond is described by a double-well potential(More)
– The electronic structure of the monoclinic structure of Fe3O4 is studied using both the local density approximation (LDA) and the LDA+U . The LDA gives only a small charge disproportionation, thus excluding that the structural distortion should be sufficient to give a charge order. The LDA+U results in a charge disproportion along the c-axis in good(More)
The refinement of borate structures using DFT calculations combined with experimental (11)B quadrupole coupling parameters from solid-state NMR spectroscopy is presented. The (11)B electric field gradient (EFG) tensors, calculated using the WIEN2k software for trigonal and tetrahedral boron sites in a series of model compounds, exhibit a convincing linear(More)
An automated band structure calculation based on the inorganic crystal structure database and the augmented plane wave method for electronic structure calculations is presented. Using a rigid band approach and semiclassic Boltzmann theory the band structures are analyzed and a large number of compounds are screened for potential interesting thermoelectric(More)
We present a density functional theory study of the energetics of isolated Au(n)+ (n = 5-10) and Au(n)- (n = 8-13) gold clusters. We compare our results to both theoretical and experimental values from the literature and find the use of meta-generalized gradient approximation (MGGA) functionals, in particular the M06-L functional, to be of importance in(More)
In a prospective randomized trial the frequency of infectious complications and natural killer cell function were investigated in 197 patients undergoing elective colorectal surgery and having either no blood transfusion (n = 93), transfusion with whole blood (n = 56), or filtered blood free from leucocytes (n = 48). Postoperative infections developed in 13(More)
Thermoelectric technology, which possesses potential application in recycling industrial waste heat as energy, calls for novel high-performance materials. The systematic exploration of novel thermoelectric materials with excellent electronic transport properties is severely hindered by limited insight into the underlying bonding orbitals of atomic(More)