Related papers: Electronic structure of $\boldsymbol{\alpha}$-RuCl…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
We report on the microscopic magnetic modeling of the spin-1/2 copper mineral malachite at ambient and elevated pressures. Despite the layered crystal structure of this mineral, the ambient-pressure susceptibility and magnetization data can…
Using density functional theory combined with a Hubbard model (DFT+U ), the electronic band structure of CrI3 multilayers, both free-standing and enclosed between graphene contacts, is calculated. We show that the DFT+U approach, together…
The Mott insulator $\alpha$-RuCl$_3$ has generated great interest in the community due to its possible field-induced Kitaev quantum spin liquid state. Despite enormous effort spent trying to obtain the form of the low energy Hamiltonian,…
$\alpha$-RuCl$_3$ is a leading candidate material for theobservation of physics related to the Kitaev quantum spin liquid (QSL). By combined susceptibility, specific-heat, and nuclear-magnetic-resonance measurements, we demonstrate that…
Describing correlated electron systems near phase transitions has been a major challenge in computational condensed-matter physics. In this paper, we apply highly accurate fixed node quantum Monte Carlo techniques, which directly work with…
Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Monte Carlo (QMC) with single-reference trial functions to…
Single crystals of the Kitaev spin-liquid candidate $\alpha$-RuCl$_3$ have been studied to determine low-temperature bulk properties, structure and the magnetic ground state. Refinements of x-ray diffraction data show that the low…
By combining density-functional theory (DFT) and wave function theory (WFT) via the range separation (RS) of the interelectronic Coulomb operator, we obtain accurate fixed-node diffusion Monte Carlo (FN-DMC) energies with compact…
Spin-orbit coupling is a single-particle phenomenon known to generate topological order, and electron-electron interactions cause ordered many-body phases to exist. The rich interplay of these two mechanisms is present in a broad range of…
The magnetic ground states of $R_2$Ru$_2$O$_7$ and $A_2$Ru$_2$O$_7$ with $R=$ Pr, Gd, Ho, and Er, as well as $A=$ Ca, Cd are predicted devising a combination of the cluster-multipole (CMP) theory and spin-density-functional theory (SDFT).…
DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…
We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…
Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
We report a neutron scattering study of the metallic triangular lattice antiferromagnet PdCrO$_2$. Powder neutron diffraction measurements confirm that the crystalline space group symmetry remains $R\bar{3}m$ below $T_N$. This implies that…
As one of the most promising Kitaev quantum-spin-liquid (QSL) candidates, $\alpha$-RuCl$_3$ has received a great amount of attention. However, its ground state exhibits a long-range zigzag magnetic order, which defies the QSL phase.…
Quantum spin liquids can arise from Kitaev magnetic interactions, and exhibit fractionalized excitations with the potential for a topological form of quantum computation. This review surveys recent experimental and theoretical progress on…
Fine-tuning chemistry by doping with transition metals enables new perspectives for exploring Kitaev physics on a two-dimensional (2D) honeycomb lattice of {\alpha}-RuCl3, which is promising in the field of quantum information protection…
Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…