First‐principles approaches for strongly correlated materials: A theoretical chemistry perspective

Abstract

First-principles treatment of strongly correlated systems is currently regarded as one of greatest challenges in theoretical chemistry and condensed matter physics. While great efforts have been invested to extend current electronic structure theories to treat strong correlation, there is also increasing interest in combining first-principles approaches with model Hamiltonians to take advantage of the best of the two theoretical frameworks. This short review aims at giving an overview of first-principles approaches that are currently used for strongly correlated materials, and remarking on their underlying physical ideas and theoretical limitations. V C 2015 Wiley Periodicals, Inc.

Magnetism and electronic structure in La-doped CoO: A first-principles study

“…Around 2.5 eV, La 4f and Co 3d states also make spin splitting as well as in Fig. 3 between the charge, spin, orbital and lattice are coupled to each other strongly [43]. In this work, we compared the density of states calculated by two kinds of methods (LDA and PBE).…”

“…In practice, the performance of the LDA/GGA+U approach depends strongly on the values of system-dependent parameters U and J [43]. The Hubbard U is a physical parameter that characterizes the strength of the on-site Coulomb interaction.…”

“…The Hubbard U is a physical parameter that characterizes the strength of the on-site Coulomb interaction. We think U should be chosen based on physical considerations [43]. In this work, the effective Coulomb interaction parameter U eff =U-J is taken as 6 eV for Co d orbitals, U=6 eV, J=0 eV, respectively.…”

Quantum‐mechanical condensed matter simulations with CRYSTAL

“…Skone et al have recently proposed a promising iterative scheme for the calculation of the optimal Fock exchange fraction of global hybrids, where the static electronic dielectric response of the material and α are self-consistently determined (Skone, Govoni, & Galli, 2014). Self-consistent hybrids are becoming popular in solid-state applications mainly because of their reliable description of the electronic band structure and some optical properties (Bankura, Santra, Jr, Swartz, & Klein, 2015;Ferrari, Orlando, & Rérat, 2015;Gaiduk et al, 2016;Gerosa et al, 2015aGerosa et al, , 2015bGerosa, Valentin, Bottani, Onida, & Pacchioni, 2015;Jiang, 2015;Menéndez-Proupin, Palacios, Wahnón, & Conesa, 2014;Morbec, Narkeviciute, Jaramillo, & Galli, 2014;Pacchioni, 2015).…”

Operator locality in the quantum simulation of fermionic models

“…Classical computers can often perform rapid electronic structure calculations without explicit electron-electron interaction and obtain relatively accurate results [3]. However, systems where the electronelectron interaction cannot be integrated out are called strongly correlated and represent a new frontier for electronic structure in both theoretical chemistry [4] and strongly correlated materials, such as high-temperature superconductors [5]. It is in this regime that quantum simulation is a promising route forward [6][7][8][9][10].…”