Mesh-free canonical tensor products for six-dimensional density matrix: computation of kinetic energy
نویسندگان
چکیده
منابع مشابه
Mesh-free canonical tensor products for six-dimensional density matrix: computation of kinetic energy
The computation of a six-dimensional density matrix is the crucial step for the evaluation of kinetic energy in electronic structure calculations. For molecules with heavy nuclei, one has to consider a very refined mesh in order to deal with the nuclear cusps. This leads to high computational time and needs huge memory for the computation of the density matrix. To reduce the computational compl...
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ژورنال
عنوان ژورنال: Computing and Visualization in Science
سال: 2015
ISSN: 1432-9360,1433-0369
DOI: 10.1007/s00791-016-0263-5