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Energy-correction method is proposed as an addition to mainstream integrators for equations of motion of systems of classical spins. This solves the problem of non-conservation of energy in long computations and makes mainstream integrators competitive with symplectic integrators for spin systems that for different-site interactions conserve the energy explicitly. The proposed method is promising for spin systems with single-site interactions for which symplectic integrators do not conserve energy and thus have no edge against mainstream integrators. From the energy balance in the spin system with a phenomenological damping and Langevin fields, a formula for the dynamical spin temperature in the presence of single-site anisotropy is obtained.
Nuclear dynamics of mass asymmetric systems at balance energy.
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site molecular fl
Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here we develo
We review recent studies of spin dynamics in rare-earth orthorhombic perovskite oxides of the type $RM$O$_3$, where $R$ is a rare-earth ion and $M$ is a transition-metal ion, using single-crystal inelastic neutron scattering (INS). After a short intr
Recent path-integral Monte Carlo and quantum molecular dynamics simulations have shown that computationally efficient average-atom models can predict thermodynamic states in warm dense matter to within a few percent. One such atom-in-jellium model ha