DOI: 10.1016/j.jcp.2015.01.023. Numerical integration for ab initio many-electron self energy calculations within the GW approximation

Numerical integration for ab initio many-electron self energy calculations within the GW approximation

10.1016/j.jcp.2015.01.023

Crossref journal-article

Elsevier BV

Journal of Computational Physics (78)

Bibliography

Liu, F., Lin, L., Vigil-Fowler, D., Lischner, J., Kemper, A. F., Sharifzadeh, S., da Jornada, F. H., Deslippe, J., Yang, C., Neaton, J. B., & Louie, S. G. (2015). Numerical integration for ab initio many-electron self energy calculations within the GW approximation. Journal of Computational Physics, 286, 1â13.

Authors 11

Fang Liu (first)
Lin Lin (additional)
Derek Vigil-Fowler (additional)
Johannes Lischner (additional)
Alexander F. Kemper (additional)
Sahar Sharifzadeh (additional)
Felipe H. da Jornada (additional)
Jack Deslippe (additional)
Chao Yang (additional)
Jeffrey B. Neaton (additional)
Steven G. Louie (additional)

References 26 Referenced 17

10.1103/PhysRev.139.A796 / Phys. Rev. / New method for calculating the one-particle Green's function with application to the electron-gas problem by Hedin (1965)
10.1103/PhysRevB.34.5390 / Phys. Rev. B / Electron correlation in semiconductors and insulators: band gaps and quasiparticle energies by Hybertsen (1986)
10.1088/0034-4885/61/3/002 / Rep. Prog. Phys. / The GW method by Aryasetiawan (1998)
{'key': '10.1016/j.jcp.2015.01.023_br0040', 'first-page': '1', 'article-title': 'Quasiparticle calculations in solids', 'volume': 'vol. 54', 'author': 'Aulbur', 'year': '2000'} / Quasiparticle calculations in solids by Aulbur (2000)
10.1103/RevModPhys.74.601 / Rev. Mod. Phys. / Electronic excitations: density-functional versus many-body Green's function approaches by Onida (2002)
{'key': '10.1016/j.jcp.2015.01.023_br0060', 'first-page': '1', 'article-title': 'Effects of electron–electron and electron–phonon interactions on the one-electron states of solids', 'volume': 'vol. 23', 'author': 'Hedin', 'year': '1970'} / Effects of electron–electron and electron–phonon interactions on the one-electron states of solids by Hedin (1970)
10.1103/PhysRevB.44.2952 / Phys. Rev. B / Plasmon dispersion in silicon obtained by analytic continuation of the random-phase-approximation dielectric matrix by Daling (1991)
10.1103/PhysRevB.59.14841 / Phys. Rev. B / Dynamic response function and energy-loss spectrum for Li using an N-point Padé approximant by Jin (1999)
10.1103/PhysRevLett.74.1827 / Phys. Rev. Lett. / Space–time method for ab initio calculations of self-energies and dielectric response functions of solids by Rojas (1995)
10.1016/S0038-1098(02)00028-5 / Solid State Commun. / All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method by Kotani (2002)
10.1103/PhysRevB.67.155208 / Phys. Rev. B / Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: application to Si, SiC, AlAs, InAs, NaH, and KH by Lebégue (2003)
10.1103/PhysRev.92.609 / Phys. Rev. / A collective description of electron interactions: III. Coulomb interactions in a degenerate electron gas by Bohm (1953)
10.1103/PhysRev.106.364 / Phys. Rev. / Correlation energy of an electron gas at high density by Gell-Mann (1957)
{'key': '10.1016/j.jcp.2015.01.023_br0140', 'first-page': '4', 'article-title': 'Inverting modified matrices', 'volume': 'vol. 42', 'author': 'Woodbury', 'year': '1950'} / Inverting modified matrices by Woodbury (1950)
10.1137/1031049 / SIAM Rev. / Updating the inverse of a matrix by Hager (1989)
{'year': '2014', 'series-title': 'Numerical integration for ab initio many-electron self energy calculations within the GW approximation', 'author': 'Liu', 'key': '10.1016/j.jcp.2015.01.023_br0160'} / Numerical integration for ab initio many-electron self energy calculations within the GW approximation by Liu (2014)
{'key': '10.1016/j.jcp.2015.01.023_br0170', 'first-page': '155', 'article-title': 'Time-dependent density-functional response theory for molecules', 'volume': 'vol. 42', 'author': 'Casida', 'year': '1995'} / Time-dependent density-functional response theory for molecules by Casida (1995)
10.1103/PhysRevB.73.205334 / Phys. Rev. B / Optical excitations in organic molecules, clusters, and defects studied by first-principles Green's function methods by Tiago (2006)
10.1103/PhysRevLett.109.036406 / Phys. Rev. Lett. / First-principles calculations of quasiparticle excitations of open-shell condensed matter systems by Lischner (2012)
{'issue': '10', 'key': '10.1016/j.jcp.2015.01.023_br0200', 'article-title': 'KSSOLV–a MATLAB toolbox for solving the Kohn–Sham equations', 'volume': '36', 'author': 'Yang', 'year': '2009', 'journal-title': 'ACM Trans. Math. Softw.'} / ACM Trans. Math. Softw. / KSSOLV–a MATLAB toolbox for solving the Kohn–Sham equations by Yang (2009)
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10.1016/j.cpc.2011.12.006 / Comput. Phys. Commun. / BerkeleyGW: a massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures by Deslippe (2012)
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10.1103/PhysRevB.43.1993 / Phys. Rev. B / Efficient pseudopotentials for plane-wave calculations by Troullier (1991)

Dates

Type	When
Created	10 years, 7 months ago (Jan. 20, 2015, 7:30 p.m.)
Deposited	4 years, 4 months ago (April 11, 2021, 1:12 a.m.)
Indexed	4 weeks, 2 days ago (Aug. 6, 2025, 8:56 a.m.)
Issued	10 years, 5 months ago (April 1, 2015)
Published	10 years, 5 months ago (April 1, 2015)
Published Print	10 years, 5 months ago (April 1, 2015)

Funders 10

U.S. Department of Energy, Office of Science, the Advanced Scientific Computing Research Program 10.13039/100006192 Advanced Scientific Computing Research
Region: Americas
gov (National government)
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1. ASCR
Basic Energy Sciences Program 10.13039/100006151 Basic Energy Sciences
Region: Americas
gov (National government)
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5. Department of Energy Basic Energy Sciences Program
6. BES
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1. DE-AC02-05CH11231
Office of Advanced Scientific Computing Research of the U.S. Department of Energy 10.13039/100000015 U.S. Department of Energy
Region: Americas
gov (National government)
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2. Department of Energy
3. United States Department of Energy
4. ENERGY.GOV
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8. USADOE
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1. DE-AC02-05CH11232
Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy 10.13039/100006151 Basic Energy Sciences
Region: Americas
gov (National government)
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2. DOE Office of Basic Energy Sciences
3. US Department of Energy's Basic Energy Sciences
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5. Department of Energy Basic Energy Sciences Program
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National Science Foundation of China 10.13039/501100001809 National Natural Science Foundation of China
Region: Asia
gov (National government)
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1. Chinese National Science Foundation
2. Natural Science Foundation of China
3. National Science Foundation of China
4. NNSF of China
5. NSF of China
6. 国家自然科学基金委员会
7. National Nature Science Foundation of China
8. Guójiā Zìrán Kēxué Jījīn Wěiyuánhuì
9. NSFC
10. NNSF
11. NNSFC
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1. 11071265
2. 11171232
Foundation for University Key Teacher by the China Scholarship Council 10.13039/501100004543 China Scholarship Council
Region: Asia
gov (National government)
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Central University of Finance and Economics 10.13039/501100002942
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pri (Universities (academic only))
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Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory 10.13039/100006235 Lawrence Berkeley National Laboratory
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U.S. Department of Energy 10.13039/100000015
Region: Americas
gov (National government)
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Simons Foundation 10.13039/100000893
Region: Americas
pri (Trusts, charities, foundations (both public and private))
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2. SF

BibTeX

@article{Liu_2015, title={Numerical integration for ab initio many-electron self energy calculations within the GW approximation}, volume={286}, ISSN={0021-9991}, url={http://dx.doi.org/10.1016/j.jcp.2015.01.023}, DOI={10.1016/j.jcp.2015.01.023}, journal={Journal of Computational Physics}, publisher={Elsevier BV}, author={Liu, Fang and Lin, Lin and Vigil-Fowler, Derek and Lischner, Johannes and Kemper, Alexander F. and Sharifzadeh, Sahar and da Jornada, Felipe H. and Deslippe, Jack and Yang, Chao and Neaton, Jeffrey B. and Louie, Steven G.}, year={2015}, month=apr, pages={1–13} }

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