Diagonalization methods in PARSEC

Diagonalization methods in PARSEC ∗

The Pseudopotential Algorithm for Real-Space Electronic Calculations (PARSEC) is a software package written by a team consisting of materials scientists and computer scientists over approximately one decade. During this period, the algorithms used in PARSEC have undergone a series of improvements. This paper reviews the nature of the eigenvalue problems encountered in solving the Kohn-Sham equa...

Representing and Reformulating Diagonalization Methods

Finding an appropriate representation of planning operators is crucial for theorem provers that work with proof planning. We show a new representation of operators and demonstrate how diagonalization can be represented by operators. We explain how a diagonalization operator used in one proof-plan can be analogically transferred to an operator used in another proof-plan. Finally, we nd an operat...

Large-scale Matrix Diagonalization Methods in Chemistry Theory Institute

review of radiographic methods in dental implantology

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Monitoring the stage of diagonalization in Jacobi-type methods

Since the stage of diagonalization of Jacobi–type methods is difficult to monitor in a parallel environment, it is usually proposed to execute a predetermined number of sweeps (iterations) on a parallel processor array. A possibility for monitoring the stage of diagonalization is essential in order to avoid the execution of a significant number of unnecessary sweeps. Based on a Lemma used for a...