Zobrazeno 1 - 10
of 43 426
pro vyhledávání: '"random phase approximation"'
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the evolution of e
Externí odkaz:
http://arxiv.org/abs/2408.10440
LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAOs). Leveraging a localized resolution of identity (LRI) techni
Externí odkaz:
http://arxiv.org/abs/2407.19930
The particle-particle random phase approximation (ppRPA) within the hole-hole channel was recently proposed as an efficient tool for computing excitation energies of point defects in solids [J. Phys. Chem. Lett. 2024, 15, 2757-2764]. In this work, we
Externí odkaz:
http://arxiv.org/abs/2406.18515
Autor:
Weinberg, Daniel, Hull, Olivia A., Clary, Jacob M., Sundararaman, Ravishankar, Vigil-Fowler, Derek, Del Ben, Mauro
Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately describe the interactions between solvent, reactants and substrates. Methods
Externí odkaz:
http://arxiv.org/abs/2405.20258
The magnetic properties of solids are typically analyzed in terms of Heisenberg models where the electronic structure is approximated by interacting localized spins. However, even in such models the evaluation of thermodynamic properties constitutes
Externí odkaz:
http://arxiv.org/abs/2405.00477
We apply the analytically solvable model of two electrons in two orbitals to diradical molecules, characterized by two unpaired electrons. The effect of the doubly occupied and empty orbitals is taken into account by means of random phase approximati
Externí odkaz:
http://arxiv.org/abs/2404.18691
Collective nuclear excitations, like giant resonances, are sensitive to nuclear deformation, as evidenced by alterations in their excitation energies and transition strength distributions. A common theoretical framework to study these collective mode
Externí odkaz:
http://arxiv.org/abs/2404.13266
We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the localized resolution of identity scheme. The more efficient RPA force ca
Externí odkaz:
http://arxiv.org/abs/2404.10492
Publikováno v:
J. Chem. Phys. 158, 144119 (2023)
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond that achie
Externí odkaz:
http://arxiv.org/abs/2402.10720
Publikováno v:
Phys. Rev. B 110, 115143 (2024)
Elucidating the impact of strong electronic interactions on the collective excitations of metallic systems has been of longstanding interest, mainly due to the inadequacy of the random phase approximation (RPA) in the strongly correlated regime. Here
Externí odkaz:
http://arxiv.org/abs/2402.06541