Recent papers and ideas concerning the global stress for crystals (obtained by a scaling of the total energy) as well as local stress and local energy (expressed by reduced density matrices or by Kohn-Sham orbitals) and related theorems and quantities like local momentum balances, forces, force sum rules, defect energies and defect stresses for perturbed crystals (surfaces, interfaces, point defects) are summarized. A new method for the calculation of relaxation or restoring forces is emphasized.

Abstract

Das Konzept von Energiedichten und Spannungstensorfeldern und dessen Anwendung in quantenmechanischen Coulomb-Systemen in der Born-Oppenheimer-Näherung

Neuere Arbeiten und Ideen zum globalen Spannungstensor für Kristalle (entstehend aus einer Skalierung der Gesamtenergie) sowie zum lokalen Spannungstensor und zur lokalen Energie (dargestellt durch reduzierte Dichtematrizen oder durch Kohn-Sham-Orbitale) und verwandte Theoreme und Größen wie lokale Impulsbilanz, Kräfte, Kraftsummenregeln, Defektenergien und Defektspannungstensoren für gestörte Kristalle (Oberflächen, Grenzflächen, Punktdefekte) werden zusammenfassend betrachtet. Hervorgehoben wird eine neue Methode zur Berechnung von Relaxations- oder rücktreibenden Kräften.

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Volume500, Issue8

1988

Pages 626-633

The Concept of Energy Densities and Stress Fields and its Applications in Quantum Mechanical Coulomb Systems within the Born-Oppenheimer Approximation^†

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The Concept of Energy Densities and Stress Fields and its Applications in Quantum Mechanical Coulomb Systems within the Born-Oppenheimer Approximation†

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The Concept of Energy Densities and Stress Fields and its Applications in Quantum Mechanical Coulomb Systems within the Born-Oppenheimer Approximation^†