Irina V. Ionova

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For canonical lipid raft mixtures of cholesterol (chol), N-palmitoylsphingomyelin (PSM), and 1-palmitoyl-2-oleoylphosphatidylcholine (POPC), electron paramagnetic resonance (EPR) of spin-labeled phospholipids--which is insensitive to domain size--is used to determine the ternary phase diagram at 23°C. No phase boundaries are found for binary POPC/chol(More)
We extend the application of the direct inversion in the iterative subspace ~DIIS! technique to the ridge method for finding transition states ~TS!. The latter is not a quasi-Newton-type algorithm, which is the only class of geometry optimization methods that has been combined with DIIS. With this new combination, we obtain a factor of two speedup due to(More)
We present an algorithm that is a new combination of the direct inversion in the iterative subspace ~DIIS! and the generalized valence bond ~GVB! methods. The proposed algorithm is based on applying the DIIS directly to the orbitals updated via the GVB scheme as opposed to the conventional approach of applying DIIS to a series of composite Fock matrices(More)
Based on Banach's principle, we formally obtain possible choices for an error vector in the direct inversion in the iterative subspace (DIIS) method. These choices not only include all previously proposed error vectors, but also a new type of error vector which is computationally efficient and applicable to much wider range of problems. The error vector(More)
We present the Generalized Symmetric Rayleigh–Ritz ~GSRR! procedure for finding approximate eigenfunctions and corresponding eigenvalues for a linear operator, L , in a finite function space, $f i% i51 N . GSRR is derived by minimizing the residual in the norm induced by an inner product, (• ,•), under the constraint that the resulting eigenfunctions be(More)
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