John Perdew^1,2, Adrienn Ruzsinszky¹, Jianwei Sun³, Niraj Nepal¹, Aaron Kaplan^1*

1 Department of Physics, Temple University, Philadelphia, PA 19122

2 Department of Chemistry, Temple University, Philadelphia, PA 19122

3 Department of Physics, Tulane University, New Orleans, LA 70118

* Corresponding authors emails: kaplan@temple.edu

DOI10.24435/materialscloud:6t-p9 [version v1]

Publication date: Dec 01, 2020

How to cite this record

John Perdew, Adrienn Ruzsinszky, Jianwei Sun, Niraj Nepal, Aaron Kaplan, Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories, Materials Cloud Archive 2020.157 (2020), doi: 10.24435/materialscloud:6t-p9.

Description

Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total densities, which are sometimes observable. They can arise from soft modes of fluctuations (sometimes collective excitations) such as spin-density or charge-density waves at non-zero wavevector. In this sense, an approximate density functional for exchange and correlation that breaks symmetry can be more revealing (albeit less accurate) than an exact functional that does not. The examples discussed here include the stretched H2 molecule, antiferromagnetic solids, and the static charge-density wave/Wigner crystal phase of a low-density jellium. Time-dependent density functional theory is used to show quantitatively that the static charge density wave is a soft plasmon. More precisely, the frequency of a related density fluctuation drops to zero, as found from the frequency moments of the spectral function, calculated from a recent constraint-based wavevector- and frequency-dependent jellium exchange-correlation kernel. This record contains all raw data used in this project.

Materials Cloud sections using this data

Files

File name	Size	Description
4.0_moments_2000.csv MD5md5:4c9fd8305cfde22dd145d507cbb5fa1d	29.0 KiB	Zeroth (spectral function), first, and second frequency moments for a bulk jellium of rs = 4, using the dynamic XC MCP07 kernel
69.0_moments_2000.csv MD5md5:9b1058bf90b2c1e7bbc514c0bf42cad9	28.1 KiB	Zeroth (spectral function), first, and second frequency moments for a bulk jellium of rs = 69, using the dynamic XC MCP07 kernel.
rs_4.0_third_moment_sum_rule.csv MD5md5:8b66feb88628de2b43c6590346b8ba2a	19.8 KiB	Comparison of the third-frequency moment computed directly and extracted via the known sum rule on the XC spectral function (using PW92 approximation for interacting kinetic energy). Bulk jellium, rs = 4.
rs_69.0_third_moment_sum_rule.csv MD5md5:78c2cff9f0fa893996b0367db0627a63	20.5 KiB	Comparison of the third-frequency moment computed directly and extracted via the known sum rule on the XC spectral function (using PW92 approximation for interacting kinetic energy). Bulk jellium, rs = 69.
epsilon_C_ALDA.csv MD5md5:de5082f044302aa34c7aec4f852bd0bf	496 Bytes	Correlation energy per particle in bulk jellium using the adiabatic local density approximation (ALDA).
epsilon_C_MCP07_static.csv MD5md5:449ef6bcf8b133c154aa5a0a10ed3dbf	706 Bytes	Correlation energy per particle in bulk jellium using the static MCP07 kernel
epsilon_C_MCP07.csv MD5md5:112b1d03bdf9bdf9fb543907cdefc2f2	846 Bytes	Correlation energy per particle in bulk jellium using the dynamic MCP07 kernel
epsilon_C_RPA.csv MD5md5:17bc456ca5088517bd61b588b77c8261	848 Bytes	Correlation energy per particle in bulk jellium using the random phase approximation (RPA)

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

Density functional theory Time-dependent density functional theory jellium exchange-correlation kernel