Generalized Method for Calculating Löwdin Orbitals
نویسندگان
چکیده
منابع مشابه
An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitals.
We present here three new algorithms (one purely iterative and two DIIS-like [Direct Inversion in the Iteractive Subspace]) to compute maxima of homogeneous functions of orthogonal matrices. These algorithms revolve around the mathematical lemma that, given an invertible matrix A, the function f(U)=Tr(AU) has exactly one local (and global) maximum for U special orthogonal [i.e., UU(T)=1 and det...
متن کاملSimple Method for Calculating Backside Via Inductance
Backside via self-inductance is a critical electrical quantity needed for the design of Monolithic Millimeter-wave Integrated Circuits (MMIC). We have investigated a simple, analytical method for accurately calculating via inductance based upon physical geometry. The analytical method enables backside via process development to be tailored to meet design goals. Conversely, the sensitivity of RF...
متن کاملA Covariant Method for Calculating Helicity Amplitudes
We present an alternative approach for calculating helicity amplitudes for processes involving both massless and massive fermions. With this method one can easily obtain covariant expressions for the helicity amplitudes. The final expressions involve only four vector products and are independent of the basis for gamma matrices or specific form of the spinors. We use the method to obtain the hel...
متن کاملA hybrid method for calculating Lyapunov exponents
In this paper we propose a numerical method for computing all Lyapunov coefficients of a discrete time dynamical system by spatial integration. The method extends an approach of Aston and Dellnitz (1999) who use a box approximation of an underlying ergodic measure and compute the first Lyapunov exponent from a spatial average of the norms of the Jacobian for the iterated map. In the hybrid meth...
متن کاملA New Method for Calculating Music Similarity
We introduce a new technique for calculating the perceived similarity of two songs based on their spectral content. Our method uses a set of hidden Markov Models to model the temporal evolution of a song. We then compute a dissimilarity distance measure based on finding log likelihood probabilities using Monte Carlo sampling. This method is compared to a previously established technique that pe...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1973
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.46.355