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Publication date: Dec 30, 2020
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. The second version contains better-converged data for the frequency moments. The parameters used to generate this data are included in a text file. The third version includes third moment sum rule data that is more stable (a typo in the spline interpolation was rectified, see the Gitlab commit record for more detailed information), as well as expanded correlation energy per electron data. The MCP07 analytic continuation to imaginary frequencies is also more correctly treated in this new data set.
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| File name | Size | Description |
|---|---|---|
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4.0_moments.csv
MD5md5:c9185e51a680a36a3e514bfe4c5f8ebc
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26.5 KiB | Zeroth (spectral function), first, and second frequency moments for a bulk jellium of rs = 4, using the dynamic XC MCP07 kernel |
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69.0_moments.csv
MD5md5:c3520280f04c46955fefc2bc36d24a23
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26.9 KiB | Zeroth (spectral function), first, and second frequency moments for a bulk jellium of rs = 69, using the dynamic XC MCP07 kernel. |
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rs_4.0_third_moment_sum_rule.csv
MD5md5:36b326b5f80708b844ee2ad249764617
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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. |
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rs_69.0_third_moment_sum_rule.csv
MD5md5:ad3ff1ea34c9594c351c896a242b81a6
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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. |
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epsilon_C_MCP07.csv
MD5md5:ac8166225f6b8fd24eeee20a9d990337
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4.4 KiB | Correlation energy per particle in bulk jellium using the dynamic MCP07 kernel |
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epsilon_C_MCP07_static.csv
MD5md5:dd78c82251e1494bddfbd4ec1c4ea7e4
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4.4 KiB | Correlation energy per particle in bulk jellium using the static MCP07 kernel |
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epsilon_C_ALDA.csv
MD5md5:ad3618e10bdad1302bce161bbd74abe2
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1.9 KiB | Correlation energy per particle in bulk jellium using the adiabatic local density approximation (ALDA). |
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epsilon_C_RPA.csv
MD5md5:a27cea9c77fa20e51076599cb93b7fe0
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6.5 KiB | Correlation energy per particle in bulk jellium using the random phase approximation (RPA) |
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readme.txt
MD5md5:b16bfde0e91c95b3edd09be70abcb2fd
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610 Bytes | Description of parameters needed to generate these results. Also reflected in the Gitlab repo settings.py file. |
| 2020.173 (version v3) [This version] | Dec 30, 2020 | DOI10.24435/materialscloud:vh-wc |
| 2020.165 (version v2) | Dec 22, 2020 | DOI10.24435/materialscloud:xy-j1 |
| 2020.157 (version v1) | Dec 01, 2020 | DOI10.24435/materialscloud:6t-p9 |