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O(N) methods in electronic structure calculations
Linear scaling methods, or O(N) methods, have computational and memory
requirements which scale linearly with the number of atoms in the system, N, in
contrast to standard approaches which scale with the cube of the number of
atoms. These methods, which rely on the short-ranged nature of electronic
structure, will allow accurate, ab initio simulations of systems of
unprecedented size. The theory behind the locality of electronic structure is
described and related to physical properties of systems to be modelled, along
with a survey of recent developments in real-space methods which are important
for efficient use of high performance computers. The linear scaling methods
proposed to date can be divided into seven different areas, and the
applicability, efficiency and advantages of the methods proposed in these areas
is then discussed. The applications of linear scaling methods, as well as the
implementations available as computer programs, are considered. Finally, the
prospects for and the challenges facing linear scaling methods are discussed.Comment: 85 pages, 15 figures, 488 references. Resubmitted to Rep. Prog. Phys
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Comparison of Current Gravity Estimation and Determination Models
This paper will discuss the history of gravity estimation and determination models while analyzing methods that are in development. Some fundamental methods for calculating the gravity field include spherical harmonics solutions, local weighted interpolation, and global point mascon modeling (PMC). Recently, high accuracy measurements have become more accessible, and the requirements for high order geopotential modeling have become more stringent. Interest in irregular bodies, accurate models of the hydrological system, and on-board processing has demanded a comprehensive model that can quickly and accurately compute the geopotential with low memory costs. This trade study of current geopotential modeling techniques will reveal that each modeling technique has a unique use case. It is notable that the spherical harmonics model is relatively accurate but poses a cumbersome inversion problem. PMC and interpolation models, on the other hand, are computationally efficient, but require more research to become robust models with high levels of accuracy. Considerations of the trade study will suggest further research for the point mascon model. The PMC model should be improved through mascon refinement, direct solutions that stem from geodetic measurements, and further validation of the gravity gradient. Finally, the potential for each model to be implemented with parallel computation will be shown to lead to large improvements in computing time while reducing the memory cost for each technique.Aerospace Engineering and Engineering Mechanic
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