@article{yeh_fully_2022,
	title = {Fully {Self}-{Consistent} {Finite}-{Temperature} \${GW}\$ in {Gaussian} {Bloch} {Orbitals} for {Solids}},
	volume = {106},
	issn = {2469-9950, 2469-9969},
	url = {http://arxiv.org/abs/2206.07660},
	doi = {10.1103/PhysRevB.106.235104},
	abstract = {We present algorithmic and implementation details for the fully self-consistent finite-temperature \$GW\$ method in Gaussian Bloch orbitals for solids. Our implementation is based on the finite-temperature Green's function formalism in which all equations are solved on the imaginary axis, without resorting to analytical continuation during the self-consistency. No quasiparticle approximation is employed and all matrix elements of the self-energy are explicitly evaluated. The method is tested by evaluating the band gaps of selected semiconductors and insulators. We show agreement with other, differently formulated finite-temperature sc\$GW\$ implementations when finite-size corrections and basis set errors are taken into account. By migrating computationally intensive calculations to GPUs, we obtain scalable results on large supercomputers with nearly optimal performance. Our work demonstrates the applicability of Gaussian orbital based sc\$GW\$ for \${\textbackslash}emph\{ab initio\}\$ correlated materials simulations and provides a sound starting point for embedding methods built on top of \$GW\$.},
	number = {23},
	urldate = {2024-08-04},
	journal = {Physical Review B},
	author = {Yeh, Chia-Nan and Iskakov, Sergei and Zgid, Dominika and Gull, Emanuel},
	month = dec,
	year = {2022},
	note = {arXiv:2206.07660 [cond-mat]},
	keywords = {Condensed Matter - Materials Science, Condensed Matter - Strongly Correlated Electrons},
	pages = {235104},
	annote = {Comment: 17 pages, 10 figures, 2 tables},
	file = {arXiv Fulltext PDF:/Users/patrykkozlowski/Zotero/storage/R3NJT67Q/Yeh et al. - 2022 - Fully Self-Consistent Finite-Temperature \$GW\$ in G.pdf:application/pdf;arXiv.org Snapshot:/Users/patrykkozlowski/Zotero/storage/G6D2J5KQ/2206.html:text/html},
}

@article{zhang_accurate_2021,
	title = {Accurate {Prediction} of {Band} {Structure} of {FeS2}: {A} {Hard} {Quest} of {Advanced} {First}-{Principles} {Approaches}},
	volume = {9},
	issn = {2296-2646},
	shorttitle = {Accurate {Prediction} of {Band} {Structure} of {FeS2}},
	url = {https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2021.747972/full},
	doi = {10.3389/fchem.2021.747972},
	abstract = {{\textless}p{\textgreater}The pyrite and marcasite polymorphs of FeS$_{\textrm{2}}$ have attracted considerable interests for their potential applications in optoelectronic devices because of their appropriate electronic and optical properties. Controversies regarding their fundamental band gaps remain in both experimental and theoretical materials research of FeS$_{\textrm{2}}$. In this work, we present a systematic theoretical investigation into the electronic band structures of the two polymorphs by using many-body perturbation theory with the {\textless}italic{\textgreater}GW{\textless}/italic{\textgreater} approximation implemented in the full-potential linearized augmented plane waves (FP-LAPW) framework. By comparing the quasi-particle (QP) band structures computed with the conventional LAPW basis and the one extended by high-energy local orbitals (HLOs), denoted as LAPW + HLOs, we find that one-shot or partially self-consistent {\textless}italic{\textgreater}GW{\textless}/italic{\textgreater} ({\textless}italic{\textgreater}G{\textless}/italic{\textgreater}$_{\textrm{0}}${\textless}italic{\textgreater}W{\textless}/italic{\textgreater}$_{\textrm{0}}$ and {\textless}italic{\textgreater}GW{\textless}/italic{\textgreater}$_{\textrm{0}}$, respectively) on top of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation with a converged LAPW + HLOs basis is able to remedy the artifact reported in the previous {\textless}italic{\textgreater}GW{\textless}/italic{\textgreater} calculations, and leads to overall good agreement with experiment for the fundamental band gaps of the two polymorphs. Density of states calculated from {\textless}italic{\textgreater}G{\textless}/italic{\textgreater}$_{\textrm{0}}${\textless}italic{\textgreater}W{\textless}/italic{\textgreater}$_{\textrm{0}}$@PBE with the converged LAPW + HLOs basis agrees well with the energy distribution curves from photo-electron spectroscopy for pyrite. We have also investigated the performances of several hybrid functionals, which were previously shown to be able to predict band gaps of many insulating systems with accuracy close or comparable to {\textless}italic{\textgreater}GW{\textless}/italic{\textgreater}. It is shown that the hybrid functionals considered in general fail badly to describe the band structures of FeS$_{\textrm{2}}$ polymorphs. This work indicates that accurate prediction of electronic band structure of FeS$_{\textrm{2}}$ poses a stringent test on state-of-the-art first-principles approaches, and the {\textless}italic{\textgreater}G{\textless}/italic{\textgreater}$_{\textrm{0}}${\textless}italic{\textgreater}W{\textless}/italic{\textgreater}$_{\textrm{0}}$ method based on semi-local approximation performs well for this difficult system if it is practiced with well-converged numerical accuracy.{\textless}/p{\textgreater}},
	language = {English},
	urldate = {2024-08-04},
	journal = {Frontiers in Chemistry},
	author = {Zhang, Min-Ye and Jiang, Hong},
	month = sep,
	year = {2021},
	note = {Publisher: Frontiers},
	keywords = {band structure, GW approximation, hybrid functionals, Iron disulfide, linearized augmented plane waves, Self-energy},
	file = {Full Text:/Users/patrykkozlowski/Zotero/storage/BDWLAYLZ/Zhang and Jiang - 2021 - Accurate Prediction of Band Structure of FeS2 A H.pdf:application/pdf},
}

@article{holm_fully_1998,
	title = {Fully self-consistent \${\textbackslash}mathrm\{{GW}\}\$ self-energy of the electron gas},
	volume = {57},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.57.2108},
	doi = {10.1103/PhysRevB.57.2108},
	abstract = {We present fully self-consistent results for the self-energy of the electron gas within the GW approximation. This means that the self-consistent Green’s function 𝐺, as obtained from Dyson’s equation, is used not only for obtaining the self-energy but also for constructing the screened interaction 𝑊 within the random-phase approximation. Such a theory is particle and energy conserving in the sense of Kadanoff and Baym. We find an increase in the weight of the quasiparticle as compared to ordinary non-self-consistent calculations but also to calculations with partial self-consistency using a fixed 𝑊. The quasiparticle bandwidth is larger than that of free electrons and the satellite structure is broad and featureless; both results clearly contradict the experimental evidence. The total energy, though, is as accurate as that from quantum Monte Carlo calculations, and its derivative with respect to particle number agrees with the Fermi energy as obtained directly from the pole of the Green’s function at the Fermi level. Our results indicate that, unless vertex corrections are included, non-self-consistent results are to be preferred for most properties except for the total energy.},
	number = {4},
	urldate = {2024-08-05},
	journal = {Physical Review B},
	author = {Holm, B. and von Barth, U.},
	month = jan,
	year = {1998},
	note = {Publisher: American Physical Society},
	pages = {2108--2117},
	file = {APS Snapshot:/Users/patrykkozlowski/Zotero/storage/ZMLBV5KL/PhysRevB.57.html:text/html;Full Text PDF:/Users/patrykkozlowski/Zotero/storage/GKR79RS6/Holm and von Barth - 1998 - Fully self-consistent \$mathrm GW \$ self-energy of.pdf:application/pdf},
}

@misc{zhu_combinatorial_2022,
	title = {Combinatorial {Mori}-{Zwanzig} {Theory}},
	url = {http://arxiv.org/abs/2210.08395},
	doi = {10.48550/arXiv.2210.08395},
	abstract = {We introduce a combinatorial version Mori-Zwanzig theory and develop from it a family of self-consistent evolution equations for the correlation function or Green's function of interactive many-body systems. The core idea is to use an ansatz to rewrite the memory kernel (self-energy) of the regular Mori-Zwanzig equation as a function composition of the correlation (Green's) function. Then a series of algebraic combinatorial tools, especially the commutative and noncommutative Bell polynomials, are used to determine the exact Taylor series expansion of the composition function. The resulting combinatorial Mori-Zwanzig equation (CMZE) yields novel non-perturbative expansions of the equation of motion for the correlation (Green's) function. The structural equation for deriving such a combinatorial expansion resembles the combinatorial Dyson-Schwinger equation and may be viewed as its temporal-domain analogue. After introducing the abstract word and tree representation of the CMZE, we show its wide-range application in classical, stochastic, and quantum many-body systems. In all these examples, the new self-consistent expansions we obtained with the CMZE are similar to the diagrammatic skeleton expansions used in quantum many-body theory and lattice statistical field theory. We expect such a new framework can be used to calculate the correlation (Green's) function for strongly correlated/interactive many-body systems.},
	urldate = {2024-08-06},
	publisher = {arXiv},
	author = {Zhu, Yuanran},
	month = nov,
	year = {2022},
	note = {arXiv:2210.08395 [cond-mat, physics:math-ph]},
	keywords = {Condensed Matter - Strongly Correlated Electrons, Mathematical Physics, Condensed Matter - Statistical Mechanics, Mathematics - Combinatorics},
	file = {arXiv Fulltext PDF:/Users/patrykkozlowski/Zotero/storage/XBWL23RC/Zhu - 2022 - Combinatorial Mori-Zwanzig Theory.pdf:application/pdf;arXiv.org Snapshot:/Users/patrykkozlowski/Zotero/storage/QD7TR7EW/2210.html:text/html},
}

@misc{noauthor_frontiers_nodate,
	title = {Frontiers {\textbar} {The} {GW} {Compendium}: {A} {Practical} {Guide} to {Theoretical} {Photoemission} {Spectroscopy}},
	url = {https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2019.00377/full},
	urldate = {2024-08-11},
	file = {Frontiers | The GW Compendium\: A Practical Guide to Theoretical Photoemission Spectroscopy:/Users/patrykkozlowski/Zotero/storage/NNWRUXDB/full.html:text/html},
}

@article{kozlowski_elucidating_2021,
	title = {Elucidating {Catalysis} with the “{Gold} {Standard}” of {Quantum} {Chemistry}},
	url = {https://curj.caltech.edu/2021/06/29/elucidating-catalysis-with-the-gold-standard-of-quantum-chemistry/},
	language = {en},
	urldate = {2024-08-11},
	journal = {CURJ},
	author = {Kozlowski, Patryk},
	month = jun,
	year = {2021},
	file = {Snapshot:/Users/patrykkozlowski/Zotero/storage/54BKUSSR/elucidating-catalysis-with-the-gold-standard-of-quantum-chemistry.html:text/html},
}

@article{nijsse_momentum_2023,
	title = {The momentum of the solar energy transition},
	volume = {14},
	copyright = {2023 The Author(s)},
	issn = {2041-1723},
	url = {https://www.nature.com/articles/s41467-023-41971-7},
	doi = {10.1038/s41467-023-41971-7},
	abstract = {Decarbonisation plans across the globe require zero-carbon energy sources to be widely deployed by 2050 or 2060. Solar energy is the most widely available energy resource on Earth, and its economic attractiveness is improving fast in a cycle of increasing investments. Here we use data-driven conditional technology and economic forecasting modelling to establish which zero carbon power sources could become dominant worldwide. We find that, due to technological trajectories set in motion by past policy, a global irreversible solar tipping point may have passed where solar energy gradually comes to dominate global electricity markets, without any further climate policies. Uncertainties arise, however, over grid stability in a renewables-dominated power system, the availability of sufficient finance in underdeveloped economies, the capacity of supply chains and political resistance from regions that lose employment. Policies resolving these barriers may be more effective than price instruments to accelerate the transition to clean energy.},
	language = {en},
	number = {1},
	urldate = {2024-08-14},
	journal = {Nature Communications},
	author = {Nijsse, Femke J. M. M. and Mercure, Jean-Francois and Ameli, Nadia and Larosa, Francesca and Kothari, Sumit and Rickman, Jamie and Vercoulen, Pim and Pollitt, Hector},
	month = oct,
	year = {2023},
	note = {Publisher: Nature Publishing Group},
	keywords = {Energy modelling, Solar energy},
	pages = {6542},
	file = {Full Text PDF:/Users/patrykkozlowski/Zotero/storage/G7F72YLE/Nijsse et al. - 2023 - The momentum of the solar energy transition.pdf:application/pdf},
}

@article{kutepov_one-electron_2017,
	title = {One-electron spectra and susceptibilities of the three-dimensional electron gas from self-consistent solutions of {Hedin}'s equations},
	volume = {96},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.96.035108},
	doi = {10.1103/PhysRevB.96.035108},
	abstract = {A few approximate schemes to solve the Hedin equations self-consistently introduced in Phys. Rev. B 94, 155101 (2016) are explored and tested for the three-dimensional (3D) electron gas at metallic densities. We calculate one-electron spectra, dielectric properties, compressibility, and correlation energy. Considerable reduction in the calculated bandwidth (as compared to the self-consistent 𝐺⁢𝑊 result) has been found when vertex correction was used for both polarizability and self-energy. Generally, it is advantageous to obtain the diagrammatic representation of polarizability from the definition of this quantity as a functional derivative of the electronic density with respect to the total field (external plus induced). For self-energy, the first-order vertex correction seems to be sufficient for the range of densities considered. Whenever it is possible, we compare the accuracy of our vertex-corrected schemes with the accuracy of the self-consistent quasiparticle 𝐺⁢𝑊 approximation (QSGW), which is less expensive computationally. We show that the QSGW approach performs poorly and we relate this poor performance with an inaccurate description of the screening in the QSGW method (with an error comprising a factor 2–3 in the physically important range of momenta).},
	number = {3},
	urldate = {2024-08-14},
	journal = {Physical Review B},
	author = {Kutepov, A. L. and Kotliar, G.},
	month = jul,
	year = {2017},
	note = {Publisher: American Physical Society},
	pages = {035108},
	file = {APS Snapshot:/Users/patrykkozlowski/Zotero/storage/CRJ8F8FT/PhysRevB.96.html:text/html;Full Text PDF:/Users/patrykkozlowski/Zotero/storage/D6LNCRSL/Kutepov and Kotliar - 2017 - One-electron spectra and susceptibilities of the t.pdf:application/pdf},
}

@misc{takada_low-energy_2024,
	title = {Low-energy peak in the one-particle spectral function of the electron gas at metallic densities},
	url = {http://arxiv.org/abs/2407.09746},
	doi = {10.48550/arXiv.2407.09746},
	abstract = {Based on a nonperturbative scheme to determine the self-energy {\textbackslash}Sigma(k,iw\_n) with automatically satisfying the Ward identity and the total momentum conservation law, a fully self-consistent calculation is done in the electron gas at various temperatures T to obtain G(k,iw\_n) the one-particle Green's function with fulfilling all known conservation laws, sum rules, and correct asymptotic behaviors; here, T is taken unprecedentedly low, namely, T/E\_F down to 10{\textasciicircum}\{-4\} with E\_F the Fermi energy, and tiny mesh as small as 10{\textasciicircum}\{-4\}k\_F is chosen near the Fermi surface in k space with k\_F the Fermi momentum. By analytically continuing G(k,iw\_n) to the retarded function G{\textasciicircum}R(k,w), we find a novel low-energy peak, in addition to the quasiparticle (QP) peak and one- and two-plasmon high-energy satellites, in the spectral function A(k,w)[= -Im G{\textasciicircum}R(k,w)/{\textbackslash}pi] for T less than about 10{\textasciicircum}\{-3\}E\_F in the simple-metal density region (2{\textless}r\_s{\textless}6 with r\_s the dimensionless density parameter). This new peak is attributed to the effect of excitonic attraction on {\textbackslash}Sigma(k,iw\_n) arising from multiple excitations of tightly bound electron-hole pairs in the polarization function {\textbackslash}Pi(q,iw\_q) for {\textbar}q{\textbar} equal to about 2k\_F and {\textbar}w\_q{\textbar} {\textless}{\textless} E\_F and thus it is dubbed ``excitron''. Although this excitron peak height is only about a one-hundredth of that of QP, its excitation energy is about a half of that of QP for {\textbar}k{\textbar} equal to about k\_F, seemingly in contradiction to the Landau's hypothesis as to the one-to-one correspondence of low-energy excitations between a free Fermi gas and an interacting normal Fermi liquid. As for the QP properties, our results of both the effective mass m{\textasciicircum}* and the renormalization factor z{\textasciicircum}* are in good agreement with those provided by recent quantum Monte Carlo simulations and available experiments.},
	urldate = {2024-08-14},
	publisher = {arXiv},
	author = {Takada, Yasutami},
	month = aug,
	year = {2024},
	note = {arXiv:2407.09746 [cond-mat]},
	keywords = {Condensed Matter - Strongly Correlated Electrons},
	annote = {Comment: 26 pages, 22 figures with 23 figure files in eps},
	file = {arXiv Fulltext PDF:/Users/patrykkozlowski/Zotero/storage/PMWS2XTN/Takada - 2024 - Low-energy peak in the one-particle spectral funct.pdf:application/pdf;arXiv.org Snapshot:/Users/patrykkozlowski/Zotero/storage/CTGP2Z7U/2407.html:text/html},
}