{'fraction_non_alphanumeric': 0.024324324324324326, 'fraction_numerical': 0.007207207207207207, 'mean_word_length': 5.535294117647059, 'pattern_counts': {'":': 0, '<': 0, '<?xml version=': 0, '>': 0, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
Linear augmented Slater‐type orbital method for free standing clusters

We have developed a Scalable Linear Augmented Slater‐Type Orbital (LASTO) method for electronic‐structure calculations on free‐standing atomic clusters. As with other linear methods we solve the Schrödinger equation using a mixed basis set consisting of numerical functions inside atom‐centered spheres and matched onto tail functions outside. The tail functions are Slater‐type orbitals, which are localized, exponentially decaying functions. To solve the Poisson equation between spheres, we use a finite difference method replacing the rapidly varying charge density inside the spheres with a smoothed density with the same multipole moments. We use multigrid techniques on the mesh, which yields the Coulomb potential on the spheres and in turn defines the potential inside via a Dirichlet problem. To solve the linear eigen‐problem, we use ScaLAPACK, a well‐developed package to solve large eigensystems with dense matrices. We have tested the method on small clusters of palladium. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009