We have carried out relativistic molecular electronic structure calculations using the prescription of 'strict kinetic balance' applied to four-component spherical Gaussian spinors centred on the nuclei; the exponents for all atomic symmetries have been chosen according to the 'even-tempered' or 'ge
โฆ LIBER โฆ
Convergence of numerical schemes involving powers of the Dirac delta function
โ Scribed by M Adamczewski; J.F Colombeau; A.Y Le Roux
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 697 KB
- Volume
- 145
- Category
- Article
- ISSN
- 0022-247X
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The method of diagonalizing Hermitian matrices based on a polynomial expansion of the Dirac delta function S( E -H) is further refined so as to accelerate the convergence. Improved choices of the bases used for subspace diagonalization of the matrix, along with accuracy controls and estimates, are i