Density dependent embedding potentials for piecewise exact densities

In Frozen Density Embedding Theory (FDET) [T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008)], the total N-electron density is represented as a sum of two components ρ1 and ρ2, where ρ1 is obtained from a Schrödinger-like N'-electron eigenvalue equation with N' < N and ρ2 is an arbitrary non-negative real function integrating with respect to N - N'. It is shown that the exact total ground-state electron density ρvo cannot be obtained from FDET even if ρ2 is piecewise equal to ρvo (i.e., equal to ρvo on some measurable volume element). The result is discussed in the context of subsystem approach in density functional theory, pseudopotential theory, and embedding potentials derived from inverted Kohn-Sham equation.

Authors

Institutions

Publication Details

Journal
The Journal of Chemical Physics
Published
2025-10-23
DOI
https://doi.org/10.1063/5.0279936
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
0.00
Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

Density dependent embedding potentials for piecewise exact densities

Tomasz A. Wesołowski
The Journal of Chemical Physics
Advanced Chemical Physics Studies
article

Density dependent embedding potentials for piecewise exact densities

Tomasz A. Wesołowski
article en

Abstract

In Frozen Density Embedding Theory (FDET) [T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008)], the total N-electron density is represented as a sum of two components ρ1 and ρ2, where ρ1 is obtained from a Schrödinger-like N'-electron eigenvalue equation with N' < N and ρ2 is an arbitrary non-negative real function integrating with respect to N - N'. It is shown that the exact total ground-state electron density ρvo cannot be obtained from FDET even if ρ2 is piecewise equal to ρvo (i.e., equal to ρvo on some measurable volume element). The result is discussed in the context of subsystem approach in density functional theory, pseudopotential theory, and embedding potentials derived from inverted Kohn-Sham equation.

The Journal of Chemical PhysicsVol. 163(16)
University of Geneva (CH)
Openalex Percentile: Top 76%
Advanced Chemical Physics Studies
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.