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Density functional theory and pseudopotentials: A panacea for calculating properties of materials
Author(s) -
Cohen Marvin L.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:4<603::aid-qua1>3.0.co;2-#
Subject(s) - panacea (medicine) , density functional theory , statistical physics , computational chemistry , materials science , physics , chemistry , medicine , alternative medicine , pathology
Although our microscopic view of solids is still evolving, for a large class of materials one can construct a useful first principles or “standard model” of solids which is sufficiently robust to explain and predict many physical properties. Both electronic and structural properties can be studied, and the results of the first‐principles calculations can be used to predict new materials, formulate empirical theories and simple formulas to compute material parameters, and explain trends. A discussion of the microscopic approach, applications, and empirical theories is given here, and some recent results on nanotubes, hard materials, and fullerenes are presented. © 1997 John Wiley & Sons, Inc.