Related papers: Accelerating spin-space sampling by auxiliary spin…
The \textit{Spirit} framework is designed for atomic scale spin simulations of magnetic systems of arbitrary geometry and magnetic structure, providing a graphical user interface with powerful visualizations and an easy to use scripting…
Quantum Monte Carlo method is used to study the coupled spin-pseudospin Hamiltonian in one-dimension (1D) that models the charge-ordering instability of the anisotropic Hubbard ladder at quarter filling. We calculate the temperature…
Hamiltonian Monte Carlo (HMC) is widely used for sampling from high dimensional target distributions with densities known up to proportionality. While HMC exhibits favorable scaling properties in high dimensions, it struggles with strongly…
The Monte Carlo method is a powerful technique for computing thermodynamic magnetic states of otherwise unsolvable spin Hamiltonians, but the method becomes computationally prohibitive with increasing number of spins and the simulation of…
Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by…
An extended atomistic spin model allowing for studies of the finite temperature magnetic properties of alloys is proposed. The model is obtained by extending the Heisenberg Hamiltonian via a parameterization from a first principles basis,…
Efficient sampling from ensembles of Hamiltonian cycles is critical for predicting the thermodynamic properties of compact polymers, with applications including modeling protein and RNA folding and designing soft materials. Although…
We use a quantum Monte Carlo method to study the ground state and thermodynamic phase transitions of the spin supersolid phase in the S=1 Heisenberg model with uniaxial anisotropy. The thermal melting of the supersolid phase shows unqiue…
Atomistic modelling of magnetic materials provides unprecedented detail about the underlying physical processes that govern their macroscopic properties, and allows the simulation of complex effects such as surface anisotropy, ultrafast…
We present \texttt{ESpinS} (Esfahan Spin Simulation) package to evaluate the thermodynamic properties of spin systems described by a spin model Hamiltonian. In addition to the Heisenberg exchange term, the spin Hamiltonian can contain…
Diffusion Monte Carlo is one of the most accurate scalable many-body methods for solid state systems. However, to date, spin-orbit interactions have not been incorporated into these calcualtions at a first-principles level; only having been…
We have implemented three approaches to describe the thermodynamic properties of ferrimagnetic ($S=5/2, s=2$) spin chains. The application of cumulant expansion has been generalized to the ferrimagnetic chain in the presence of an external…
We present extensive Monte Carlo simulations on a two-dimensional XY model with a modified form of interaction potential. Thermodynamic quantities other than energy, specific heat etc (such as magnetization, susceptibility, fourth order…
Various types of mixed spin two-dimensional Heisenberg networks are investigated by means of Monte Carlo simulations. This study aims at interpreting quantitatively the thermodynamical properties of two-dimensional molecule-based magnets…
We use an auxiliary-field Monte Carlo (AFMC) method to calculate thermodynamic properties (spin susceptibility and heat capacity) of ultra-small metallic grains in the presence of pairing correlations. This method allows us to study the…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
We describe a minimal model, based on a spin only Hamiltonian with a single energy scale for itinerant electron metamagnetism. Within this model the metamagnetic critical field is directly proportional to the temperature where a peak in the…
We present an effective Hamiltonian based real-space approach for studying the weak-coupling Bardeen-Cooper-Schrieffer (BCS) to the strong-coupling Bose-Einstein condensate (BEC) crossover in the two-dimensional attractive Hubbard model at…
Quantum Monte-Carlo simulations of hybrid quantum-classical models such as the double exchange Hamiltonian require calculating the density of states of the quantum degrees of freedom at every step. Unfortunately, the computational…
We present a method for performing atomistic spin dynamic simulations. A comprehensive summary of all pertinent details for performing the simulations such as equations of motions, models for including temperature, methods of extracting…