Zobrazeno 1 - 10
of 295
pro vyhledávání: '"Zope, Rajendra. R."'
Recently developed locally scaled self-interaction correction (LSIC) is a one-electron SIC method that, when used with a ratio of kinetic energy densities (z$_\sigma$) as iso-orbital indicator, performs remarkably well for both thermochemical propert
Externí odkaz:
http://arxiv.org/abs/2401.16642
Fermi-L\"owdin (FLO) self-interaction-correction (SIC) (FLOSIC) method uses symmetric orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes resulting in a formal reduction in the scaling of SIC methods (e.g. Perdew-Zunger SI
Externí odkaz:
http://arxiv.org/abs/2308.04664
Autor:
Olmos, Rubyann, Chang, Po-Hao, Mishra, Prakash, Zope, Rajendra R., Baruah, Tunna, Petrovic, Cedomir, Liu, Yu, Singamaneni, Srinivasa R.
Recently, the pressure has been used as external stimuli to induce structural and magnetic phase transitions in many layered quantum materials whose layers are linked by van der Waals forces. Such materials with weakly held layers allow relatively ea
Externí odkaz:
http://arxiv.org/abs/2302.03170
Accurate prediction of spin-state energy difference is crucial for understanding the spin crossover (SCO) phenomena and is very challenging for the density functional approximations, especially for the local and semi-local approximations, due to delo
Externí odkaz:
http://arxiv.org/abs/2211.03935
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in
Externí odkaz:
http://arxiv.org/abs/2211.03931
We review two common numerical schemes for Coulomb potential evaluation that differ only in their radial part of the solutions in the spherical harmonic expansion (SHE). One is based on finite-difference method (FDM) while the other is based on the G
Externí odkaz:
http://arxiv.org/abs/2205.11646
Autor:
Mishra, Prakash, Yamamoto, Yoh, Chang, Po-Hao, Nguyen, Duyen B., Peralta, Juan E., Baruah, Tunna, Zope, Rajendra R.
Publikováno v:
J. Phys. Chem. A 2022, 126, 12, 1923-1935
We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self-interaction-correction (SIC) for three {\em non-empirical} density fu
Externí odkaz:
http://arxiv.org/abs/2205.05801
Autor:
Mishra, Prakash, Yamamoto, Yoh, Johnson, J. Karl, Jackson, Koblar A., Zope, Rajendra R., Baruah, Tunna
Publikováno v:
J. Chem. Phys. 156, 014306 (2022)
We study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose we use the well-known Perdew-Zunger [J. P. Perdew and A. Zunger, Phys. Rev. B, {\bf 23}, 5048 (1981)] self-interaction-correction (PZSIC), a
Externí odkaz:
http://arxiv.org/abs/2205.05802
Publikováno v:
Phys. Rev. A 103, 042811 (2021)
Perdew-Zunger self-interaction correction (PZ-SIC) offers a route to remove self-interaction errors on an orbital-by-orbital basis. A recent formulation of PZ-SIC by Pederson, Ruzsinszky and Perdew proposes restricting the unitary transformation to l
Externí odkaz:
http://arxiv.org/abs/2108.00606
Autor:
Diaz, Carlos M., Basurto, Luis, Adhikari, Santosh, Yamamoto, Yoh, Ruzsinszky, Adrienn, Baruah, Tunna, Zope, Rajendra R.
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not electron removal
Externí odkaz:
http://arxiv.org/abs/2107.13631