Kinetic‐energy‐density dependent semilocal exchange‐correlation functionals
F Della Sala, E Fabiano… - International Journal of …, 2016 - Wiley Online Library
We present the theory of semilocal exchange‐correlation (XC) energy functionals which
depend on the Kohn–Sham kinetic energy density (KED), including the relevant class of …
depend on the Kohn–Sham kinetic energy density (KED), including the relevant class of …
Dispersion-corrected PBEsol exchange-correlation functional
AV Terentjev, LA Constantin, JM Pitarke - Physical review B, 2018 - APS
We study the compatibility between the PBEsol exchange-correlation energy functional of
Phys. Rev. Lett. 100, 136406 (2008) PRLTAO 0031-9007 10.1103/PhysRevLett …
Phys. Rev. Lett. 100, 136406 (2008) PRLTAO 0031-9007 10.1103/PhysRevLett …
Simple and effective screening parameter for range-separated dielectric-dependent hybrids
A simple effective screening parameter for the screened range-separated exchange-
correlation hybrid functional is constructed from the compressibility sum rule, in the context …
correlation hybrid functional is constructed from the compressibility sum rule, in the context …
Relevance of the Pauli kinetic energy density for semilocal functionals
A meta-generalized gradient approximation (meta-GGA) exchange functional, based only on
the Pauli kinetic enhancement factor, is proposed for quantum chemistry and solid-state …
the Pauli kinetic enhancement factor, is proposed for quantum chemistry and solid-state …
Efficient band gap prediction of semiconductors and insulators from a semilocal exchange-correlation functional
A semilocal exchange-correlation functional is proposed with the efficient prediction of the
solid-state band gap. The underlying construction of the exchange functional is based on the …
solid-state band gap. The underlying construction of the exchange functional is based on the …
Accurate density functional made more versatile
We propose a one-electron self-interaction-free correlation energy functional compatible
with the order-of-limit problem-free Tao–Mo (TM) semilocal functional (regTM)[J. Tao and Y …
with the order-of-limit problem-free Tao–Mo (TM) semilocal functional (regTM)[J. Tao and Y …
Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids—The renormalized ALDA and electron gas kernels
CE Patrick, KS Thygesen - The Journal of Chemical Physics, 2015 - pubs.aip.org
We present calculations of the correlation energies of crystalline solids and isolated systems
within the adiabatic-connection fluctuation-dissipation formulation of density-functional …
within the adiabatic-connection fluctuation-dissipation formulation of density-functional …
Laplacian-level kinetic energy approximations based on the fourth-order gradient expansion: Global assessment and application to the subsystem formulation of …
We tested Laplacian-level meta-generalized gradient approximation (meta-GGA)
noninteracting kinetic energy functionals based on the fourth-order gradient expansion …
noninteracting kinetic energy functionals based on the fourth-order gradient expansion …
Semiclassical atom theory applied to solid-state physics
LA Constantin, A Terentjevs, F Della Sala, P Cortona… - Physical Review B, 2016 - APS
Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient
expansion of the exchange energy of density functional theory. This expansion can be …
expansion of the exchange energy of density functional theory. This expansion can be …
Improving the performance of Tao–Mo non-empirical density functional with broader applicability in quantum chemistry and materials science
A revised version of the semilocal exchange-correlation functional [Tao, J.; Mo, Y. Phys. Rev.
Lett. 2016, 117, 073001](TM) is proposed by incorporating the modifications to its correlation …
Lett. 2016, 117, 073001](TM) is proposed by incorporating the modifications to its correlation …