Junqi Yin

Phase diagram and critical behavior of the square-lattice Ising model with competing nearest-neighbor and next-nearest-neighbor interactions.

Using the parallel tempering algorithm and graphics processing unit accelerated techniques, we have performed large-scale Monte Carlo simulations of the Ising model on a square lattice with antiferromagnetic (repulsive) nearest-neighbor and next-nearest-neighbor interactions of the same strength and subject to a uniform magnetic field. Both transitions from the (2x1) and row-shifted (2x2) ordered phases to the paramagnetic phase are continuous. From our data analysis, re-entrance behavior of the (2x1) critical line and a bicritical point which separates the two ordered phases at T=0 are confirmed. Based on the critical exponents we obtained along the phase boundary, Suzukis weak universality seems to hold.

Massively parallel Wang Landau sampling on multiple GPUs

Abstract Wang–Landau sampling is implemented on the Graphics Processing Unit (GPU) with the Compute Unified Device Architecture (CUDA). Performances on three different GPU cards, including the new generation Fermi architecture card, are compared with that on a Central Processing Unit (CPU). The parameters for massively parallel Wang–Landau sampling are tuned in order to achieve fast convergence. For simulations of the water cluster systems, we obtain an average of over 50 times speedup for a given workload.

Structural properties and thermodynamics of water clusters: a Wang-Landau study.

The temperature dependence of structural properties and thermodynamic behavior of water clusters has been studied using Wang-Landau sampling. Four potential models, simple point charge/extended (SPC/E), transferable intermolecular potential 3 point (TIP3P), transferable intermolecular potential 4 point (TIP4P), and Gaussian charge polarizable (GCP), are compared for ground states and properties at finite temperatures. Although the hydrogen bond energy and the distance of the nearest-neighbor oxygen pair are significantly different for TIP4P and GCP models, they approach to similar ground state structures and melting transition temperatures in cluster sizes we considered. Comparing with TIP3P, SPC/E model provides properties closer to that of TIP4P and GCP.

Square lattice gases with two- and three-body interactions revisited: A row-shifted ( 2 × 2 ) phase

Monte Carlo simulations have been used to study the phase diagrams for square Ising-lattice-gas models with two- and three-body interactions for values of interaction parameters in a range that has not been previously considered. We find unexpected qualitative differences as compared with predictions made on general grounds.

Phonon-magnon interactions in body centered cubic iron: A combined molecular and spin dynamics study

Combining an atomistic many-body potential with a classical spin Hamiltonian parameterized by first principles calculations, molecular-spin dynamics computer simulations were performed to investigate phonon-magnon interactions in body centered cubic iron. Results obtained for spin-spin and density-density dynamic structure factors show that noticeable softening and damping of magnon modes occur due to the presence of lattice vibrations. Furthermore, as a result of the phonon-magnon coupling, additional longitudinal spin wave excitations are observed, with the same frequencies as the longitudinal phonon modes.

Combined molecular dynamics-spin dynamics simulations of bcc iron

Using a classical model that treats translational and spin degrees of freedom on an equal footing, we study phonon-magnon interactions in BCC iron with combined molecular and spin dynamics methods. The atomic interactions are modeled via an empirical many-body potential while spin dependent interactions are established through a Hamiltonian of the Heisenberg form with a distance dependent magnetic exchange interaction obtained from first principles electronic structure calculations. The temporal evolution of translational and spin degrees of freedom was determined by numerically solving the coupled equations of motion, using an algorithm based on the second order Suzuki-Trotter decomposition of the exponential operators. By calculating Fourier transforms of space- and time-displaced correlation functions, we demonstrate that the the presence of lattice vibrations leads to noticeable softening and damping of spin wave modes. As a result of the interplay between lattice and spin subsystems, we also observe additional longitudinal spin wave excitations, with frequencies which coincide with that of the longitudinal lattice vibrations.