Zobrazeno 1 - 10
of 113
pro vyhledávání: '"Śmiga, Szymon"'
The Adiabatic Connection Integrand Interpolation (ACII) method represents a general path for calculating correlation energies in electronic systems within the Den sity Functional Theory. ACII functionals include both exact-exchange and the second-ord
Externí odkaz:
http://arxiv.org/abs/2403.07391
The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being in principle exact in the weak-interaction limit, where it recovers the second-order G\"orling-Levy pertu
Externí odkaz:
http://arxiv.org/abs/2309.16430
Publikováno v:
Journal of Physical Chemistry A (2023)
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional theory. One of the promising attempts in this direction is the recently p
Externí odkaz:
http://arxiv.org/abs/2212.04610
The Pauli kinetic energy enhancement factor $\alpha=(\tau-\tau^W)/\tau^{unif}$ is an important density ingredient, used to construct many meta-generalized gradient approximations (meta-GGA) exchange-correlation (XC) energy functionals, including the
Externí odkaz:
http://arxiv.org/abs/2104.10991
The many-body expansion (MBE) of energies of molecular clusters or solids offers a way to detect and analyze errors of theoretical methods that could go unnoticed if only the total energy of the system was considered. In this regard, the interaction
Externí odkaz:
http://arxiv.org/abs/2009.07702
Publikováno v:
Phys. Rev. B 101, 165144 (2020)
We have derived a new method which allows to compute the full and the Pauli reference kinetic potentials for atoms and molecules in a real space representation. This is done by applying the optimized effective potential (OEP) method to {the} Kohn-Sha
Externí odkaz:
http://arxiv.org/abs/2005.03526
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-range density functional, to a fully self-consistent version using the
Externí odkaz:
http://arxiv.org/abs/1912.10893
Autor:
Smiga, Szymon, Franck, Odile, Mussard, Bastien, Buksztel, Adam, Grabowski, Ireneusz, Luppi, Eleonora, Toulouse, Julien
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 to the complete exchange-correlation energy expression including the se
Externí odkaz:
http://arxiv.org/abs/1607.05481
Akademický článek
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Publikováno v:
Journal of Chemical Physics; 7/14/2022, Vol. 157 Issue 2, p1-13, 13p