Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2

Abstract

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.

arXiv comment7 pages, 4 figures

References in corpus (20)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Recent developments in the PySCF program package
• Rungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
• Ideal regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: towards chemical accuracy in non-trivial systems
• Hybrid-functional calculations with plane-wave basis sets: The effect of the singularity correction on total energies, energy eigenvalues, and defect energy levels
• Coupled cluster theory in materials science
• A New Generation of Effective Core Potentials for Correlated Calculations
• Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
• Gaussian and plane-wave mixed density fitting for periodic systems
• New generation of effective core potentials from correlated calculations: 2nd row elements
• From plane waves to local Gaussians for the simulation of correlated periodic systems
• Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis
• Systematic improvability in quantum embedding for real materials
• Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory
• A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
• Ab-initio calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory
• Integral-direct Hartree-Fock and Møller-Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal
• Improving MP2 band gaps with low-scaling approximations to EOM-CCSD
• Non-Dyson Algebraic Diagrammatic Construction Theory for Charged Excitations in Solids

Cited by in corpus (3)

• Assessment of random-phase approximation and second order Møller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
• Ab Initio Many Body Quantum Embedding and Local Correlation in Crystalline Materials using Interpolative Separable Density Fitting
• A new generation of effective core potentials: Selected lanthanides and heavy elements II