Efficient calculation of matrix elements in low storage filter diagonalization

1999 ◽  
Vol 111 (2) ◽  
pp. 464-471 ◽  
Author(s):  
Rongqing Chen ◽  
Hua Guo
Keyword(s):  
Matrix Elements ◽  
Filter Diagonalization ◽  
Efficient Calculation

Efficient Calculation of Charge-Transfer Matrix Elements for Hole Transfer in DNA

2008 ◽  
Vol 112 (26) ◽  
pp. 7937-7947 ◽  
Author(s):  
Tomáš Kubař ◽  
P. Benjamin Woiczikowski ◽  
Gianaurelio Cuniberti ◽  
Marcus Elstner
Keyword(s):  
Charge Transfer ◽  
Transfer Matrix ◽  
Matrix Elements ◽  
Hole Transfer ◽  
Efficient Calculation

ACCURATE AND HIGHLY EFFICIENT CALCULATION OF THE O(1D)HCl VIBRATIONAL BOUND STATES, USING A COMBINATION OF METHODS

2003 ◽  
Vol 02 (04) ◽  
pp. 583-597 ◽  
Author(s):  
WENSHENG BIAN ◽  
BILL POIRIER
Keyword(s):  
Bound States ◽  
Hypochlorous Acid ◽  
Energy Levels ◽  
Basis Sets ◽  
Reactive System ◽  
Energy Calculation ◽  
Filter Diagonalization ◽  
Efficient Calculation ◽  
Important Intermediate ◽  
Combination Of Methods

Hypochlorous acid, HOCl, is an important intermediate in the O (1D) HCl reactive system. Due in part to a large number of vibrational bound states (over 800), extremely large direct product basis sets (around 300,000) are required to compute the energy levels just below the dissociation threshold. This situation, combined with a very high density of states, results in difficult convergence for iterative methods — e.g. Lanczos requires 50,000 iterations, and filter diagonalization uses 60,000 iterations. In contrast, using new methodologies, we are able to compute the highest-lying bound states with only 271 iterations, although the CPU cost per iteration is substantially greater. Lower lying states are also computed, for a fraction of the CPU cost of the highest energy calculation.

scholarly journals Efficient Calculation of Anisotropic Fermi Surface Problems through Helmholtz Fermi Surface Harmonics

Proceedings ◽  
2019 ◽  
Vol 26 (1) ◽  
pp. 36
Author(s):  
Lafuente-Bartolome ◽  
Gurtubay ◽  
Eiguren
Keyword(s):  
Fermi Surface ◽  
Transport Properties ◽  
Matrix Elements ◽  
Phonon Coupling ◽  
Efficient Calculation ◽  
Electron Phonon Coupling ◽  
The Matrix

In metals, the details of the Fermi surface and the magnitude of the matrix elements connecting different points defined on it determine most of their transport properties, which are limited by the electron-phonon coupling and the scattering by impurities. [...]

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