Bulletin of the American Physical Society
2024 APS March Meeting
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session F39: Density Functional Theory in Chemical Physics: Multiconfigurational Pair-DFT, Strong Correlation and Other Beyond-DFT Techniques
8:00 AM–11:00 AM,
Tuesday, March 5, 2024
Room: 103E
Sponsoring
Unit:
DCP
Chair: Aaron Kaplan, Materials Project, Lawrence Berkeley National Laboratory
Abstract: F39.00009 : Acceleration Allocation Segment Defining Order for Density Functional Theory (DFT) of a) By Element Sawtooth Step-Function b) Distance Scaling to re, c) LDA, and then d) Gradient (MetaGGA).*
10:24 AM–10:36 AM
Presenter:
Arno Vigen
(6061862733)
Author:
Arno Vigen
(6061862733)
- Scale must be net-dimensionless, (d/dBase)V/W. LDA requires particle-edge radius (re) base, versus standard force scaled hc at Bohr-Hydrogen(a0), so converting hc@a0 via fine α=(re/a0)1/2.
- That base updates for each Element (based upon a sawtooth step-function for each element (SN)*re: odd (8/7), even (1/2)1/3, then with outer subshell refinements, refining Okun, Burke’s presentation last year.
- LDA Localization, mass, gets replaced by position-in-field using the known 1/x3/4, so (r)4/3, transformation as rescaled above.
- The relative position-in-field inverse, interactive for both particles (1+PiF1/PiF2) by 1/x3/4, refining MetaGGA, gradient for Conservation of Force by acceleration allocation. So, force per particle become acceleration that allocates by gradient from 2-particle, 2-level (acceleration, velocity) 4x4 matrix.
One integrated segment has all four, importantly the relative position-in-field inverse, interactive for both particles (1+PiF1/PiF2) gradient for Conservation of Force by acceleration allocation. So, force per particle allocates by 2-particle, 2-level (acceleration, velocity) 4x4 matrix. Critically, then (Σan=F).
That math defines order of operation: 1) re scaling, 2) sawtooth step-function by Element . . . and eventually outer subshell refined, 3) LDA, 4) position-in-field double gradient, inverse and interactive. Now, with two steps before today's Perdew Ladder.
*No external funding was used in this research.
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