Related papers: All-electron density functional calculations for e…
Frustrated triangular molecular magnets (MMs) with anti-ferromagnetic ground states (GS) are an important class of magnetic systems with potential applications in quantum information processing. The two-fold degenerate GS of these…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
We propose a novel idea to construct an effective interaction under energy-density-functional (EDF) theories which is adaptive to the enlargement of the model space. Guided by effective field theory principles, iterations of interactions as…
A spin Hamiltonian, which characterizes interatomic interactions between spin moments, is highly valuable in predicting and comprehending the magnetic properties of materials. A deeper understanding of the microscopic origin of magnetic…
Describing the (a) electronic and magnetic properties (EMP) of antiferromagnetic or paramagnetic phases of compounds generally requires the knowledge of (b) the spin configurations and lattice structure (SCLS) of such phases at a given…
The effective electron-electron interaction in the electron gas depends on both the density and spin local field factors. Variational Diagrammatic Quantum Monte Carlo calculations of the spin local field factor are reported and used to…
We analytically solve the {\it Non-Markovian} single electron spin dynamics due to hyperfine interaction with surrounding nuclei in a quantum dot. We use the equation-of-motion method assisted with a large field expansion, and find that…
We use effective field theory to compute the influence of nuclear structure on precision calculations of atomic energy levels. As usual, the EFT's effective couplings correspond to the various nuclear properties (such as the charge radius,…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
We analyze possible ways to calculate magnetic exchange interactions within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. Using the susceptibilities obtained within the ladder…
In this paper, we systematically investigate the general spin-one dark matter-nucleus interactions within the framework of effective field theories (EFT). We consider both the nonrelativistic (NR) and the relativistic EFT descriptions of…
We present a quantum solution to the electron spin decoherence by a nuclear pair-correlation method for the electron-nuclear spin dynamics under a strong magnetic field and a temperature high for the nuclear spins but low for the electron.…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…
Spin-transfer and spin-orbit torques allow controlling magnetic degrees of freedom in various materials and devices. However, while the transfer of angular momenta between electrons has been widely studied, the contribution of nuclear spins…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
By means of density functional theory (DFT) calculations (with and without inclusion of spin-orbit (SO) coupling) we present a detailed study of the electronic structure and corresponding microscopic Hamiltonian parameters of Na2IrO3. In…
Precise characterization of a hyperfine interaction is a prerequisite for high fidelity manipulations of electron and nuclear spins belonging to a hybrid qubit register in diamond. Here, we demonstrate a novel scheme for determining a…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…