Publication date: Dec 01, 2020
Strong correlations within a symmetryunbroken groundstate wavefunction can show up in approximate density functional theory as symmetrybroken spindensities or total densities, which are sometimes observable. They can arise from soft modes of fluctuations (sometimes collective excitations) such as spindensity or chargedensity waves at nonzero 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 chargedensity wave/Wigner crystal phase of a lowdensity jellium. Timedependent 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 constraintbased wavevector and frequencydependent jellium exchangecorrelation kernel. This record contains all raw data used in this project.
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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 thirdfrequency 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 thirdfrequency 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) 
2020.173 (version v3)  Dec 30, 2020  DOI10.24435/materialscloud:vhwc 
2020.165 (version v2)  Dec 22, 2020  DOI10.24435/materialscloud:xyj1 
2020.157 (version v1) [This version]  Dec 01, 2020  DOI10.24435/materialscloud:6tp9 