43 citations · 161 across the 8 of their papers we have counts for
9 papers
Can Machine Learning Potentials Be More Accurate Than the Methods They Are Trained On?
Pavlo O. Dral, Yi-Fan Hou, Yuxinxin Chen +4
Although machine learning potentials (MLPs) generalize across configurational and chemical compound spaces, their accuracy is commonly believed to be limited by their training meth…
Nonconvergence of the Feynman-Dyson diagrammatic perturbation expansion of propagators
So Hirata, Ireneusz Grabowski, J. V. Ortiz +1
Using a general-order ab initio many-body Green's function method, we numerically illustrate several pathological behaviors of the Feynman-Dyson diagrammatic perturbation expansion…
Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method
Szymon Smiga, Ireneusz Grabowski, Mateusz Witkowski +2
We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-…
Investigation of the exchange-correlation potential of functionals based on the adiabatic connection interpolation
E. Fabiano, S. Śmiga, S. Giarrusso +4
We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate referen…
Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method
Szymon Smiga, Odile Franck, Bastien Mussard +4
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding t…
Accurate non-covalent interaction energies via an efficient MP2 scaling procedure
E. Fabiano, F. Della Sala, I. Grabowski
Using the observed proportionality of CCSD(T) and MP2 correlation interaction energies [I. Grabowski, E. Fabiano, F. Della Sala, Phys. Chem. Chem. Phys. 15, 15485 (2013)] we propos…
Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method
I. Grabowski, E. Fabiano, A. Teale +3
The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analyzed. The relative importance of sin…
A Density Difference Based Analysis of Orbital--Dependent Exchange--Correlation Functionals
I. Grabowski, A. M. Teale, E. Fabiano +3
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small…
Simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of dissociation energy curve of noncovalently-interacting systems
I. Grabowski, E. Fabiano, F. Della Sala
We present a simple and non-empirical method to determine optimal scaling coefficients, within the (spin-component)-scaled MP2 approach, for calculating intermolecular potential en…