The Kohn-Sham equation for deformed crystals
Weinan E., Jianfeng Lu
The solution to the Kohn-Sham equation in the density functional theory of the quantum many-body problem is studied in the context of the electronic structure of smoothly deformed macroscopic crystals. An analog of the classical Cauchy-Born rule for crystal lattices is established for the electronic structure of the deformed crystal under the following physical conditions: (1) the band structure of the undeformed crystal has a gap, i.e. the crystal is an insulator, (2) the charge density waves are stable, and (3) the macroscopic dielectric tensor is positive definite. The effective equation governing the piezoelectric effect of a material is rigorously derived. Along the way, the authors also establish a number of fundamental properties of the Kohn-Sham map
వర్గాలు:
సంవత్సరం:
2013
ప్రచురణకర్త:
Amer Mathematical Society
భాష:
english
పేజీల సంఖ్య:
109
ISBN 10:
0821875604
ISBN 13:
9780821875605
పుస్తక శ్రేణి:
Memoirs of the American Mathematical Society 1040
ఫైల్:
PDF, 781 KB
IPFS:
,
english, 2013