Fisher information;
Density functional theory;
LOCAL KINETIC-ENERGY;
PHASE-SPACE APPROACH;
QUANTUM-MECHANICS;
REACTIVITY THEORY;
ELECTRONIC-STRUCTURE;
ENTROPY;
SHANNON;
DERIVATION;
PRINCIPLE;
MOLECULES;
D O I:
10.1016/j.cplett.2018.02.009
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
Ghosh, Berkowitz and Parr designed a thermodynamical transcription of the ground-state density functional theory and introduced a local temperature that varies from point to point. The theory, however, is not unique because the kinetic energy density is not uniquely defined. Here we derive the expression of the phase-space Fisher information in the GBP theory taking the inverse temperature as the Fisher parameter. It is proved that this Fisher information takes its minimum for the case of constant temperature. This result is consistent with the recently proven theorem that the phase-space Shannon information entropy attains its maximum at constant temperature. (C) 2018 Elsevier B. V. All rights reserved.