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@article{schimka2010accurate,
title={Accurate surface and adsorption energies from many-body perturbation theory},
author={Schimka, L and Harl, J and Stroppa, A and Grüneis, A and Marsman, M and Mittendorfer, F and Kresse, G},
journal={Nature Materials},
volume={9},
number={9},
pages={741--744},
year={2010},
url = {http://dx.doi.org/10.1038/nmat2806}
}
@article{marsman2009second,
title={Second-order Moller--Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set},
author={Marsman, Martijn and Grüneis, Andreas and Paier, Joachim and Kresse, Georg},
journal={The Journal of chemical physics},
volume={130},
number={18},
pages={184103},
year={2009},
url = {http://dx.doi.org/10.1063/1.3126249}
}
@article{gruneis2009making,
title={Making the random phase approximation to electronic correlation accurate},
author={Grüneis, Andreas and Marsman, Martijn and Harl, Judith and Schimka, Laurids and Kresse, Georg},
journal={The Journal of chemical physics},
volume={131},
number={15},
pages={154115},
year={2009},
url = {http://doi.org/10.1063/1.3250347}
}
@article{hummer2007structural,
title={Structural and electronic properties of lead chalcogenides from first principles},
author={Hummer, Kerstin and Grüneis, Andreas and Kresse, Georg},
journal={Physical Review B},
volume={75},
number={19},
pages={195211},
year={2007},
url = {http://doi.org/10.1103/PhysRevB.75.195211}
}
@article{paier2010hybrid,
title={Hybrid functionals including random phase approximation correlation and second-order screened exchange},
author={Paier, Joachim and Janesko, Benjamin G and Henderson, Thomas M and Scuseria, Gustavo E and Grüneis, Andreas and Kresse, Georg},
journal={The Journal of chemical physics},
volume={132},
number={9},
pages={094103},
year={2010},
url = {http://doi.org/10.1063/1.3317437}
}
@article{gruneis2010second,
title={Second-order Moller--Plesset perturbation theory applied to extended systems. II. Structural and energetic properties},
author={Grüneis, Andreas and Marsman, Martijn and Kresse, Georg},
journal={The Journal of chemical physics},
volume={133},
number={7},
pages={074107},
year={2010},
url = {http://doi.org/10.1063/1.3466765}
}
@article{paier2012assessment,
title={Assessment of correlation energies based on the random-phase approximation},
author={Paier, Joachim and Ren, Xinguo and Rinke, Patrick and Scuseria, Gustavo E and Grüneis, Andreas and Kresse, Georg and Scheffler, Matthias},
journal={New Journal of Physics},
volume={14},
number={4},
pages={043002},
year={2012},
url = {http://doi.org/10.1088/1367-2630/14/4/043002}
}
@article{shepherd2012full,
title={Full configuration interaction perspective on the homogeneous electron gas},
author={Shepherd, James J and Booth, George and Grüneis, Andreas and Alavi, Ali},
journal={Physical Review B},
volume={85},
number={8},
pages={081103},
year={2012},
url = {https://doi.org/10.1103/PhysRevB.85.081103}
}
@article{shepherd2012convergence,
title={Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems},
author={Shepherd, James J and Grüneis, Andreas and Booth, George H and Kresse, Georg and Alavi, Ali},
journal={Physical Review B},
volume={86},
number={3},
pages={035111},
year={2012},
url = {https://doi.org/10.1103/PhysRevB.86.035111}
}
@article{gruneis2008nonlinear,
title={Nonlinear behavior of the band gap of Pb 1- x Eu x Se (0<= x<= 1) from first principles},
author={Grüneis, Andreas and Hummer, Kerstin and Marsman, Martijn and Kresse, Georg},
journal={Physical Review B},
volume={78},
number={16},
pages={165103},
year={2008},
url = {https://doi.org/10.1103/PhysRevB.78.165103}
}
@article{booth2013towards,
title={Towards an exact description of electronic wavefunctions in real solids},
author={Booth, George H and Grüneis, Andreas and Kresse, Georg and Alavi, Ali},
journal={Nature},
volume={493},
number={7432},
pages={365--370},
year={2013},
url = {https://doi.org/10.1038/nature11770}
}
@article{goltl2012van,
title={Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Moller-Plesset perturbation theory},
author={Göltl, Florian and Grüneis, Andreas and Bucko, Tomas and Hafner, Jürgen},
journal={The Journal of chemical physics},
volume={137},
number={11},
pages={114111},
year={2012},
url = {http://doi.org/10.1063/1.4750979}
}
@article{shepherd2013many,
title={Many-Body Quantum Chemistry for the Electron Gas: Convergent Perturbative Theories},
author={Shepherd, James J and Grüneis, Andreas},
journal={Physical Review Letters},
volume={110},
number={22},
pages={226401},
year={2013},
url = {https://doi.org/10.1103/PhysRevLett.110.226401}
}
@article{grueneis2011natural,
title={Natural orbitals for wave function based correlated calculations using a plane wave basis set},
author={Grüneis, Andreas and Booth, George H and Marsman, Martijn and Spencer, James and Alavi, Ali and Kresse, Georg},
journal={Journal of Chemical Theory and Computation},
volume={7},
number={9},
pages={2780--2785},
year={2011},
url = {https://doi.org/10.1021/ct200263g}
}
@article{gruneis2013explicitly,
title={Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions},
author={Grüneis, Andreas and Shepherd, James J and Alavi, Ali and Tew, David P and Booth, George H},
journal={The Journal of chemical physics},
volume={139},
number={8},
pages={084112},
year={2013},
url = {http://doi.org/10.1063/1.4818753}
}
@article{gruneis2007detecting,
title={Detecting individual electrons using a carbon nanotube field-effect transistor},
author={Gruneis, Andreas and Esplandiu, Maria J and Garcia-Sanchez, Daniel and Bachtold, Adrian},
journal={Nano Letters},
volume={7},
number={12},
pages={3766--3769},
year={2007},
url = {http://doi.org/10.1021/nl072243w}
}
@article{gruneis2014ionization,
title={Ionization potentials of solids: The importance of vertex corrections},
author={Grüneis, Andreas and Kresse, Georg and Hinuma, Yoyo and Oba, Fumiyasu},
journal={Physical Review Letters},
volume={112},
number={9},
pages={096401},
year={2014},
url = {https://doi.org/10.1103/PhysRevLett.112.096401}
}
@article{hinuma2014band,
title={Band alignment of semiconductors from density-functional theory and many-body perturbation theory},
author={Hinuma, Yoyo and Grüneis, Andreas and Kresse, Georg and Oba, Fumiyasu},
journal={Physical Review B},
volume={90},
number={15},
pages={155405},
year={2014},
url = {https://doi.org/10.1103/PhysRevB.90.155405}
}
@article{gruneis2015efficient,
title={Efficient Explicitly Correlated Many-Electron Perturbation Theory for Solids: Application to the Schottky Defect in MgO},
author={Grüneis, Andreas},
journal={Physical Review Letters},
volume={115},
number={6},
pages={066402},
year={2015},
url = {https://doi.org/10.1103/PhysRevLett.115.066402}
}
@article{gruneis2015coupled,
title={A coupled cluster and Moller-Plesset perturbation theory study of the pressure induced phase transition in the LiH crystal},
author={Grüneis, Andreas},
journal={The Journal of Chemical Physics},
volume={143},
number={10},
pages={102817},
year={2015},
url = {http://doi.org/10.1063/1.4928645}
}
@article{booth2016plane,
title={From plane waves to local Gaussians for the simulation of correlated periodic systems},
author={Booth, George H and Tsatsoulis, Theodoros and Chan, Garnet Kin-Lic and Grüneis, Andreas},
journal={The Journal of Chemical Physics},
volume={145},
number={8},
pages={084111},
year={2016},
url = {http://doi.org/10.1063/1.4961301}
}
@article{liao2016communication,
title={Communication: Finite size correction in periodic coupled cluster theory calculations of solids},
author={Liao, Ke and Grüneis, Andreas},
journal={The Journal of Chemical Physics},
volume={145},
number={14},
pages={141102},
year={2016},
url = {http://doi.org/10.1063/1.4964307}
}
@article{hummel2016many,
title={A many-electron perturbation theory study of the hexagonal boron nitride bilayer system},
author={Hummel, Felix and Gruber, Thomas and Grüneis, Andreas and others},
journal={The European Physical Journal B: Condensed Matter and Complex Systems},
volume={89},
number={11},
pages={1--7},
year={2016},
url = {https://doi.org/10.1140/epjb/e2016-70177-4}
}
@article{hummel2017low,
title={Low rank factorization of the Coulomb integrals for periodic coupled cluster theory},
author={Hummel, Felix and Tsatsoulis, Theodoros and Grüneis, Andreas},
journal={The Journal of Chemical Physics},
volume={146},
number={12},
pages={124105},
year={2017},
url = {http://doi.org/10.1063/1.4977994}
}
@article{pfender2017protecting,
title={Protecting a diamond quantum memory by charge state control},
author={Pfender, Matthias and Aslam, Nabeel and Simon, Patrick and Antonov, Denis and Thiering, Gergo and Burk, Sina and de Oliveira, Felipe Favaro and Denisenko, Andrej and Fedder, Helmut and Meijer, Jan and others},
journal = {Nano Letters},
volume = {17},
number = {10},
pages = {5931-5937},
year={2017},
url = {http://doi.org/10.1021/acs.nanolett.7b01796}
}
@article{tsatsoulis2017comparison,
title={A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface},
author={Tsatsoulis, Theodoros and Hummel, Felix and Usvyat, Denis and Schütz, Martin and Booth, George H and Binnie, Simon S and Gillan, Michael J and Alfe, Dario and Michaelides, Angelos and Grüneis, Andreas},
journal={The Journal of Chemical Physics},
volume={146},
number={20},
pages={204108},
year={2017},
url = {http://doi.org/10.1063/1.4984048}
}
@article{gruneis2017perspective,
title={Perspective: Explicitly correlated electronic structure theory for complex systems},
author={Grüneis, Andreas and Hirata, So and Ohnishi, Yu-ya and Ten-no, Seiichiro},
journal={The Journal of Chemical Physics},
volume={146},
number={8},
pages={080901},
year={2017},
url = {http://doi.org/10.1063/1.4976974}
}
@article{al2017properties,
title={Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy},
author={Al-Hamdani, Yasmine S and Rossi, Mariana and Alfe, Dario and Tsatsoulis, Theodoros and Ramberger, Benjamin and Brandenburg, J Gerit and Zen, Andrea and Kresse, Georg and Grüneis, Andreas and Tkatchenko, Alexandre and others},
journal = {The Journal of Chemical Physics},
volume = {147},
number = {4},
pages = {044710},
year={2017},
url = {http://doi.org/10.1063/1.4985878}
}
@article{gruber2018applying,
title={Applying the coupled-cluster ansatz to solids and surfaces in the thermodynamic limit},
author={Gruber, Thomas and Liao, Ke and Tsatsoulis, Theodoros and Hummel, Felix and Gr{\"u}neis, Andreas},
journal={Physical Review X},
volume={8},
number={2},
pages={021043},
year={2018},
url = {https://doi.org/10.1103/PhysRevX.8.021043}
}
@article{Bartlett2007-cm,
author = {Bartlett, R.J. and Musia{\l}, Monika},
doi = {10.1103/RevModPhys.79.291},
issn = {0034-6861},
journal = {Rev. Mod. Phys.},
number = {1},
pages = {291--352},
title = {{Coupled-cluster theory in quantum chemistry}},
url = {http://journals.aps.org/rmp/abstract/10.1103/RevModPhys.79.291},
volume = {79},
year = {2007}
}
@article{FocalPointAppIrmler2021,
author = {Irmler, Andreas and Gallo, Alejandro and Grüneis, Andreas},
date = {2021-06-17},
doi = {10.1063/5.0050054},
issn = {0021-9606},
issue = {23},
journal = {The Journal of Chemical Physics},
language = {en},
month = {6},
pages = {234103},
title = {Focal-point approach with pair-specific cusp correction for coupled-cluster theory},
url = {http://dx.doi.org/10.1063/5.0050054},
volume = {154},
year = {2021},
}
@article{RAGHAVACHARI1989479,
title = "A fifth-order perturbation comparison of electron correlation theories",
journal = "Chemical Physics Letters",
volume = "157",
number = "6",
pages = "479 - 483",
year = "1989",
issn = "0009-2614",
doi = "https://doi.org/10.1016/S0009-2614(89)87395-6",
url = "http://www.sciencedirect.com/science/article/pii/S0009261489873956",
author = "Krishnan Raghavachari and Gary W. Trucks and John A. Pople and Martin Head-Gordon"
}
@article{Moller,
Author = {Moller, C and Plesset, MS},
Title = {Note on an approximation treatment for many-electron systems},
Journal = {Phys. Rev.},
Year = {1934},
Volume = {46},
Number = {7},
Pages = {0618-0622},
}
@article{Schafer2016,
author = {Sch{\"{a}}fer, Tobias and Ramberger, Benjamin and Kresse, Georg},
doi = {10.1063/1.4976937},
journal = {The Journal of Chemical Physics},
month = {mar},
number = {10},
pages = {104101},
title = {{Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis}},
url = {http://dx.doi.org/10.1063/1.4976937 http://aip.scitation.org/doi/10.1063/1.4976937},
volume = {146},
year = {2017}
}
@article{freeman_coupled-cluster_1977,
title = {Coupled-cluster expansion applied to the electron gas: {Inclusion} of ring and exchange effects},
volume = {15},
issn = {0556-2805},
shorttitle = {Coupled-cluster expansion applied to the electron gas},
url = {http://link.aps.org/doi/10.1103/PhysRevB.15.5512},
doi = {10.1103/PhysRevB.15.5512},
language = {en},
number = {12},
urldate = {2015-01-23},
journal = {Physical Review B},
author = {Freeman, David},
month = jun,
year = {1977},
pages = {5512--5521}
}
@book{shavitt_many-body_2009,
address = {Cambridge; New York},
title = {Many-body methods in chemistry and physics: {MBPT} and coupled-cluster theory},
isbn = {978-0-521-81832-2 0-521-81832-X},
shorttitle = {Many-body methods in chemistry and physics},
publisher = {Cambridge University Press},
author = {Shavitt, Isaiah and Bartlett, Rodney J},
year = {2009}
}
@incollection{cizek_use_1969,
title = {On the {Use} of the {Cluster} {Expansion} and the {Technique} of {Diagrams} in {Calculations} of {Correlation} {Effects} in {Atoms} and {Molecules}},
isbn = {978-0-470-14359-9},
booktitle = {Advances in {Chemical} {Physics}},
publisher = {John Wiley \& Sons, Inc.},
author = {Čížek, Jirí},
editor = {LeFebvre, R. and Moser, C.},
year = {1969},
pages = {35--89}
}
@article{coester_short-range_1960,
title = {Short-range correlations in nuclear wave functions},
volume = {17},
issn = {0029-5582},
url = {https://doi.org/10.1016/0029-5582(60)90140-1},
doi = {10.1016/0029-5582(60)90140-1},
journal = {Nucl. Phys.},
author = {Coester, F. and Kümmel, H.},
month = jun,
year = {1960},
pages = {477--485}
}
@article{macke_uber_1950,
title = {Über die {Wechselwirkungen} im {Fermi}-{Gas}, {Polarisationserscheinungen}, {Correlationsenergie}, {Elektronenkondensation}},
volume = {5a},
shorttitle = {Über die {Wechselwirkungen} im {Fermi}-{Gas}},
url = {http://zfn.mpdl.mpg.de/data/Reihe_A/5/ZNA-1950-5a-0192.pdf},
number = {8},
journal = {Z. Naturforsch.},
author = {Macke, W.},
year = {1950},
keywords = {UEG},
pages = {192--208}
}
@article{pines_collective_1952,
title = {A {Collective} {Description} of {Electron} {Interactions}: {II}. {Collective} vs {Individual} {Particle} {Aspects} of the {Interactions}},
volume = {85},
shorttitle = {A {Collective} {Description} of {Electron} {Interactions}},
url = {http://link.aps.org/doi/10.1103/PhysRev.85.338},
doi = {10.1103/PhysRev.85.338},
number = {2},
journal = {Phys. Rev.},
author = {Pines, David and Bohm, David},
month = jan,
year = {1952},
pages = {338--353}
}
@article{gell-mann_correlation_1957,
title = {Correlation {Energy} of an {Electron} {Gas} at {High} {Density}},
volume = {106},
url = {http://link.aps.org/doi/10.1103/PhysRev.106.364},
doi = {10.1103/PhysRev.106.364},
number = {2},
journal = {Phys. Rev.},
author = {Gell-Mann, Murray and Brueckner, Keith A.},
month = apr,
year = {1957},
pages = {364--368}
}
@article{Furche2008,
author = { Furche, Filipp },
doi = { 10.1063/1.2977789 },
issue = { 11 },
journal = { J. Chem. Phys. },
title = { Developing the random phase approximation into a practical post-Kohn\textendash{}Sham correlation model },
volume = { 129 },
pages = {114105},
year = { 2008 }
}
@article{Furche_2018,
author = { Chen, Guo P. and Agee, Matthew M. and Furche, Filipp },
doi = { 10.1021/acs.jctc.8b00777 },
issue = { 11 },
journal = { J. Chem. Theory Comput. },
title = { Performance and Scope of Perturbative Corrections to Random-Phase Approximation Energies },
volume = { 14 },
pages = {5701-5714},
year = { 2018 }
}
@article{gruneis_making_2009,
title = {Making the random phase approximation to electronic correlation accurate},
volume = {131},
issn = {0021-9606, 1089-7690},
url = {http://scitation.aip.org/content/aip/journal/jcp/131/15/10.1063/1.3250347},
doi = {10.1063/1.3250347},
number = {15},
journal = {J. Chem. Phys.},
author = {Grüneis, Andreas and Marsman, Martijn and Harl, Judith and Schimka, Laurids and Kresse, Georg},
month = oct,
year = {2009},
pages = {154115}
}