Related papers: General spin models from noncollinear spin density…
The self-consistent Gaussian approximation (SCGA) for classical spin systems described by a completely anisotropic D-component vector model is proposed, which takes into account fluctuations of the molecular field and thus is a next step…
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…
We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…
We present for the first time an efficient algorithm to find a basis of kinematically independent structures built of (massless and massive) spinor helicity variables in four dimensions. This method provides a classification of independent…
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 discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
A Magnetic Cluster Expansion (MCE) model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed using DFT data spanning binary and ternary alloy configurations. Using this MCE model Hamiltonian, we perform Monte Carlo…
In this paper, we report on a correctly scaling novel coupled cluster singles and doubles (CCSD) implementation for arbitrary high-spin open-shell states. The chosen cluster operator is completely spin-free, i.e. employs spatial…
The magnetic excitations of the double exchange (DE) model are usually discussed in terms of an equivalent ferromagnetic Heisenberg model. We argue that this equivalence is valid only at a quasi--classical level -- both quantum and thermal…
This work presents an algorithm for calculating high temperature series expansions (HTSE) of Heisenberg spin models with spin $S=1/2$ in the thermodynamic limit. This algorithm accounts for the presence of a magnetic field. The paper begins…
As a topological Dirac semimetal with controllable spin-orbit coupling and conductivity, PtSe$_2$, a transition-metal dichalcogenide, is a promising material for several applications from optoelectric to sensors. However, its potential for…
We develop a systematic framework to compute the conformal partial wave expansions (CPWEs) of tree-level four-point Witten diagrams with totally symmetric external fields of arbitrary mass and integer spin in AdS$_{d+1}$. Employing this…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
Using conformal field theory (CFT) arguments we derive an infinite number of constraints on the large spin expansion of the anomalous dimensions and structure constants of higher spin operators. These arguments rely only on analiticity,…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
Known symmetry groups are insufficient to describe the various couplings among spin, charge, and spatial degrees of freedom in fermionic systems. To address this problem, we introduce spin-charge groups (SCGs), which provide a unified…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…