We study the performance of spin-component-scaled second-order Møller–Plesset perturbation theory (SCS-MP2) for the prediction of the lattice constant, bulk modulus, and cohesive energy of 12 simple, three-dimensional covalent and ionic semiconductors and insulators. We find that SCS-MP2 and the simpler scaled opposite-spin MP2 (SOS-MP2) yield predictions that are significantly improved over the already good performance of MP2. Specifically, when compared to experimental values with zero-point vibrational corrections, SCS-MP2 (SOS-MP2) yields mean absolute errors of 0.015 (0.017) Å for the lattice constant, 3.8 (3.7) GPa for the bulk modulus, and 0.06 (0.08) eV for the cohesive energy, which are smaller than those of leading density functionals by about a factor of two or more. We consider a reparameterization of the spin-scaling parameters and find that the optimal parameters for these solids are very similar to those already in common use in molecular quantum chemistry, suggesting good transferability and reliable future applications to surface chemistry on insulators.
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Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2
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7 November 2022
Research Article|
November 04 2022
Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2
Tamar Goldzak
;
Tamar Goldzak
a)
(Conceptualization, Data curation, Investigation, Methodology, Software, Writing – original draft, Writing – review & editing)
1
Department of Chemistry, Columbia University
, New York, New York 10027, USA
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Xiao Wang
;
Xiao Wang
b)
(Data curation, Investigation, Methodology, Software, Writing – original draft, Writing – review & editing)
2
Center for Computational Quantum Physics, Flatiron Institute
, New York, New York 10010, USA
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Hong-Zhou Ye
;
Hong-Zhou Ye
(Investigation, Methodology, Software, Validation, Writing – review & editing)
1
Department of Chemistry, Columbia University
, New York, New York 10027, USA
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Timothy C. Berkelbach
Timothy C. Berkelbach
c)
(Conceptualization, Data curation, Funding acquisition, Investigation, Methodology, Project administration, Supervision, Writing – review & editing)
1
Department of Chemistry, Columbia University
, New York, New York 10027, USA
2
Center for Computational Quantum Physics, Flatiron Institute
, New York, New York 10010, USA
c)Author to whom correspondence should be addressed: [email protected]
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Tamar Goldzak
1,a)
Xiao Wang
2,b)
Hong-Zhou Ye
1
Timothy C. Berkelbach
1,2,c)
1
Department of Chemistry, Columbia University
, New York, New York 10027, USA
2
Center for Computational Quantum Physics, Flatiron Institute
, New York, New York 10010, USA
a)
Present address: Faculty of Engineering, Bar-Ilan University, Ramat Gan, Israel.
b)
Present address: Department of Chemistry and Biochemistry, University of California, Santa Cruz, CA 95064, USA.
c)Author to whom correspondence should be addressed: [email protected]
Note: This paper is part of the 2022 JCP Emerging Investigators Special Collection.
J. Chem. Phys. 157, 174112 (2022)
Article history
Received:
August 09 2022
Accepted:
October 11 2022
Citation
Tamar Goldzak, Xiao Wang, Hong-Zhou Ye, Timothy C. Berkelbach; Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2. J. Chem. Phys. 7 November 2022; 157 (17): 174112. https://doi.org/10.1063/5.0119633
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