Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

TY - JOUR

T1 - Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

AU - Wetherell, Jack

AU - Hodgson, Matthew James Paul

AU - Talirz, Leopold

AU - Godby, Rex William

PY - 2019/1/16

Y1 - 2019/1/16

N2 - For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT), owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example in the presence of localized subsystems where the exact potential is known to exhibit pathological features such as spatial steps. By modeling two electrons, each localized in a distinct potential well, we illustrate that the step feature has no counterpart in MBPTs (including Hartree-Fock and GW) or hybrid methods involving Fock exchange because the spatial nonlocality of the self-energy renders such pathological behavior unnecessary. We present a quantitative illustration of the orbital-dependent nature of the nonlocal potential, and a numerical demonstration of Kohn's concept of the nearsightedness for self-energies, when two distant subsystems are combined, in contrast to the KS potential. These properties emphasize the value of self-energy-based approximations in developing future approaches within KS-like theories.

AB - For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT), owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example in the presence of localized subsystems where the exact potential is known to exhibit pathological features such as spatial steps. By modeling two electrons, each localized in a distinct potential well, we illustrate that the step feature has no counterpart in MBPTs (including Hartree-Fock and GW) or hybrid methods involving Fock exchange because the spatial nonlocality of the self-energy renders such pathological behavior unnecessary. We present a quantitative illustration of the orbital-dependent nature of the nonlocal potential, and a numerical demonstration of Kohn's concept of the nearsightedness for self-energies, when two distant subsystems are combined, in contrast to the KS potential. These properties emphasize the value of self-energy-based approximations in developing future approaches within KS-like theories.

M3 - Article

SN - 2469-9950

VL - 99

JO - Physical Review B

JF - Physical Review B

IS - 045129

M1 - 045129

ER -