Results 221 to 230 of about 243,723 (260)

Analytical Forces for the Optimized Effective Potential Calculations

Journal of Chemical Theory and Computation, 2023
The optimized effective potential (OEP) equation is an ill-conditioned linear system when using finite basis sets. Without any special treatment, the obtained exchange-correlation (XC) potential may have unphysical oscillations. One way to alleviate this problem is to regularize the solutions; however, a regularized XC potential is not the exact ...
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Calculation of the OTF: Analytical Methods

2017
The specific calculation required for the analytical determination of the OTF depends on a number of factors. First, the choice depends on whether the calculation is (1) a purely theoretical one for a hypothetical optical system having a given kind and amount of aberration, (2) an anticipated evaluation from system design data for optics in the design ...
Charles S. Williams, Orville A. Becklund
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Directed waves in random media: An analytical calculation

Physical Review E, 1994
The propagation of directed scalar waves in D+1 dimensions in a strongly disordered medium is studied. We use the model first proposed by Saul, Kardar, and Read [Phys. Rev. A 45, 8859 (1992)], where unitarity is guaranteed in each step. The beam positions 〈${\mathbf{x}}^{2}$\ifmmode\bar\else\textasciimacron\fi{}〉 and 〈x${\mathrm{\ifmmode\bar\else ...
, Friedberg, , Yu
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Analytical molecular surface calculation

Journal of Applied Crystallography, 1983
A computer algorithm is presented for calculating the part of the van der Waals surface of molecule that is accessible to solvent. The solvent molecule is modeled by a sphere. This sphere is, in effect, rolled over the molecule to generate a smooth outer-surface contour.
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Analytic calculation of feynman amplitudes

Physics of Atomic Nuclei, 2003
A new method is proposed for calculating amplitudes of processes involving spin-1/2 fermions.The method is based on the use of the isotropic-vierbein vectors in Minkowski space and the basis spinors associated with them.The amplitudes for the electron -positron interaction processes e − e + → f ¯ f and e − e + → W − W + and the amplitude for one of the
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Analytical calculation of the Elsasser integral

Journal of Applied Spectroscopy, 1973
?(2) b This formula served as the basis for the derivation of various precise analytical expressions for the Elsasser integral [2-4]. In [2] the solution was found in the form of a series which converges only for chz < 2. However, for large values of a the series converges poorly and, in order to calculate the integral," calculations must be made with ...
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Influence of the Calculated Analyte Structure on the Quality of Theoretical ion Mobility Calculations

Proceedings of the 7th International Conference on Informatics, Environment, Energy and Applications, 2018
Ion mobility spectrometry is a well-known technique used to identify and analyze substances in environmental monitoring by their characteristic ion mobility. In typical scenarios, there is only insufficient information available regarding what substances will be present.
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On the use of Analytical Theories in the Calculation of Precession-Nutation

Celestial Mechanics and Dynamical Astronomy, 1997
We present the use of the analytical solutions of the planets and of the Moon’s motion in the determination of the quantities which relate the barycentric and the geocentric coordinate systems and of the expressions of precession-nutation. The computation of the precession and nutation quantities are built with the analytical theories of the motion of ...
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On the analytic calculation of premixed flames

1983
Aerospace ...
Schoyer, H.F.R. (author), van Dijk, J.H. (author)   +1 more
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Analytical Calculations

2002
Robert Kratz, Peter Wyder
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