Optimal Replica-Exchange Molecular Simulations in Combination with Evolution Strategies.

We have incorporated Evolution Strategies into the Replica-Exchange Monte Carlo simulation method to predict the phase behavior of several example fluids. The replica-exchange method allows one system to exchange temperatures with its neighbors to search for the most stable structure relatively efficiently in a single simulation. However, if the temperature intervals of the replicas are not positioned carefully, there is an issue that local exchange does not occur. Our results for a simple Lennard-Jones fluid and the liquid-crystal Yukawa model demonstrate the utility of the approach when compared to conventional methods. When Evolution Strategies were applied to the Replica-Exchange Monte Carlo simulation, the problem of a significant localized decrease in exchange probability near the phase transition was avoided. By obtaining the optimal temperature intervals, the system efficiently traverses a broader parameter space with a small number of replicas. This is equivalent to accelerating molecular simulations with limited computational resources and can be useful when attempting to predict the phase behavior of complex systems.

Magnetoelectric Response of Antiferromagnetic CrI3 Bilayers.

We predict that layer antiferromagnetic bilayers formed from van der Waals (vdW) materials with weak interlayer versus intralayer exchange coupling have strong magnetoelectric response that can be detected in dual-gated devices where internal displacement fields and carrier densities can be varied independently. We illustrate this strong temperature-dependent magnetoelectric response in bilayer CrI3 at charge neutrality by calculating the gate voltage-dependent total magnetization through Monte Carlo simulations and mean-field solutions of the anisotropic Heisenberg model informed from density functional theory and experimental data and present a simple model for electrical control of magnetism by electrostatic doping.

Replica exchange dissipative particle dynamics method on threadlike micellar aqueous solutions.

The self-assembly of surfactant molecules can spontaneously result in a variety of micelle morphologies, such as spherical micelles, threadlike micelles, and vesicles, and it is therefore crucial to predict and control the self-assembly to achieve a helpful process in the fields of materials chemistry and engineering. A dissipative particle dynamics (DPD) method used in a coarse-grained molecular simulation is applied to simulate various self-assembling soft matter systems because it can handle greater length and time scales than a typical molecular dynamics simulation (MD). It should be noted that the thorough sampling of a system is not assured at low temperatures because of large complex systems with coarse-grained representations. In this article, we demonstrate that the replica exchange method (REM) is very effective for even a DPD in which the energy barrier is comparatively lower than that of a MD. A replica exchange on DPD (REDPD) simulation for threadlike micellar aqueous solutions was conducted, and the values of the potential energy and the mean aggregation number were compared. As a result, the correct values and a self-assembled structure within a low-temperature range can only be obtained through the REDPD.

Semi-quantized Spin Pumping and Spin-Orbit Torques in Topological Dirac Semimetals.

We study the time-development processes of spin and charge transport phenomena in a topological Dirac semimetal attached to a ferromagnetic insulator with a precessing magnetization. Compared to conventional normal metals, topological Dirac semimetals manifest a large inverse spin Hall effect when a spin current is pumped from the attached ferromagnetic insulator. It is shown that the induced charge current is semi-quantized, i.e., it depends only on the distance between the two Dirac points in momentum space and hardly depends on the disorder strength when the system remains in the topological Dirac semimetal phase. As an inverse effect, we show that the electric field applied to the topological Dirac semimetal exerts a spin torque on the local magnetization in the ferromagnetic insulator via the exchange interaction and the semi-quantized spin Hall effect. Our study demonstrates that the topological Dirac semimetal offers a less-dissipative platform for spin-charge conversion and spin switching.

Theory for spin torque in Weyl semimetal with magnetic texture.

The spin-transfer torque is a fundamental physical quantity to operate the spintronics devices such as racetrack memory. We theoretically study the spin-transfer torque and analyze the dynamics of the magnetic domain walls in magnetic Weyl semimetals. Owing to the strong spin-orbit coupling in Weyl semimetals, the spin-transfer torque can be significantly enhanced, because of which they can provide a more efficient means of controlling magnetic textures. We derive the analytical expression of the spin-transfer torque and find that the velocity of the domain wall is one order of magnitude greater than that of conventional ferromagnetic metals. Furthermore, due to the suppression of longitudinal conductivity in the thin domain-wall configuration, the dissipation due to Joule heating for the spin-transfer torque becomes much smaller than that in bulk metallic ferromagnets. Consequently, the fast-control of the domain wall can be achieved with smaller dissipation from Joule heating in the Weyl semimetals as required for application to low-energy-consumption spintronics devices.

Kinetic analysis of homogeneous droplet nucleation using large-scale molecular dynamics simulations.

Studies on homogeneous nucleation have been conducted for decades, but a large gap between experiment and theory persists when evaluating the nucleation rate because the classical nucleation theory (CNT) with all its modifications still cannot fully incorporate the kinetics of homogeneous nucleation. Recent large-scale molecular dynamics (MD) simulations on homogeneous nucleation estimated a nucleation rate around the same order of magnitude as that obtained in experiments. This immensely improved agreement between experiment and theory is exciting because MD can provide detailed information on molecular trajectories. Therefore, a better understanding of the kinetics of homogeneous nucleation can now be obtained. In this study, large-scale MD simulations on homogeneous nucleation were performed. Through kinetic analysis of the simulation results, the nucleation rate, free energy barrier, and critical cluster size were found. Although the nucleation rates directly obtained from the simulations differed from those calculated from the CNT by 8-13 orders of magnitude, when the parameters calculated from the molecular trajectories were substituted into the classical theory, the discrepancy between the nucleation rates decreased to within an order of magnitude. This proves that the fundamental formulation of the theoretical equation is physically sound. We also calculated the cluster formation free energy and confirmed that the free energy barrier decreases with increasing supersaturation ratio. The estimated barrier height was twice that determined by theory, whereas the critical cluster size showed very good agreement between simulation and theory.

Evidence of low-density and high-density liquid phases and isochore end point for water confined to carbon nanotube.

Possible transition between two phases of supercooled liquid water, namely the low- and high-density liquid water, has been only predicted to occur below 230 K from molecular dynamics (MD) simulation. However, such a phase transition cannot be detected in the laboratory because of the so-called "no-man's land" under deeply supercooled condition, where only crystalline ices have been observed. Here, we show MD simulation evidence that, inside an isolated carbon nanotube (CNT) with a diameter of 1.25 nm, both low- and high-density liquid water states can be detected near ambient temperature and above ambient pressure. In the temperature-pressure phase diagram, the low- and high-density liquid water phases are separated by the hexagonal ice nanotube (hINT) phase, and the melting line terminates at the isochore end point near 292 K because of the retracting melting line from 292 to 278 K. Beyond the isochore end point (292 K), low- and high-density liquid becomes indistinguishable. When the pressure is increased from 10 to 600 MPa along the 280-K isotherm, we observe that water inside the 1.25-nm-diameter CNT can undergo low-density liquid to hINT to high-density liquid reentrant first-order transitions.

Chiral Magnetic Effect and Anomalous Hall Effect in Antiferromagnetic Insulators with Spin-Orbit Coupling.

We search for dynamical magnetoelectric phenomena in three-dimensional correlated systems with spin-orbit coupling. We focus on the antiferromagnetic insulator phases where the dynamical axion field is realized by the fluctuation of the antiferromagnetic order parameter. It is shown that the dynamical chiral magnetic effect, an alternating current generation by magnetic fields, emerges due to such time dependences of the order parameter as antiferromagnetic resonance. It is also shown that the anomalous Hall effect arises due to such spatial variations of the order parameter as antiferromagnetic domain walls. Our study indicates that spin excitations in antiferromagnetic insulators with spin-orbit coupling can result in nontrivial charge responses. Moreover, observing the chiral magnetic effect and anomalous Hall effect in our system is equivalent to detecting the dynamical axion field in condensed matter.

Charge-Induced Spin Torque in Anomalous Hall Ferromagnets.

We demonstrate that spin-orbit coupled electrons in a magnetically doped system exert a spin torque on the local magnetization, without a flowing current, when the chemical potential is modulated in a magnetic field. The spin torque is proportional to the anomalous Hall conductivity, and its effective field strength may overcome the Zeeman field. Using this effect, the direction of the local magnetization is switched by gate control in a thin film. This charge-induced spin torque is essentially an equilibrium effect, in contrast to the conventional current-induced spin-orbit torque, and, thus, devices using this operating principle possibly have higher efficiency than the conventional ones. In addition to a comprehensive phenomenological derivation, we present a physical understanding based on a model of a Dirac-Weyl semimetal, possibly realized in a magnetically doped topological insulator. The effect might be realized also in nanoscale transition materials, complex oxide ferromagnets, and dilute magnetic semiconductors.

Tunable spin-orbit interaction in trilayer graphene exemplified in electric-double-layer transistors.

Taking advantage of ultrahigh electric field generated in electric-double-layer transistors (EDLTs), we investigated spin-orbit interaction (SOI) and its modulation in epitaxial trilayer graphene. It was found in magnetotransport that the dephasing length L(φ) and spin relaxation length L(so) of carriers can be effectively modulated with gate bias. As a direct result, SOI-induced weak antilocalization (WAL), together with a crossover from WAL to weak localization (WL), was observed at near-zero magnetic field. Interestingly, among existing localization models, only the Iordanskii-Lyanda-Geller-Pikus theory can successfully reproduce the obtained magnetoconductance well, serving as evidence for gate tuning of the weak but distinct SOI in graphene. Realization of SOI and its large tunability in the trilayer graphene EDLTs provides us with a possibility to electrically manipulate spin precession in graphene systems without ferromagnetics.

Cross-correlated responses of topological superconductors and superfluids.

We study nontrivial responses of topological superconductors and superfluids to the temperature gradient and rotation of the system. In two-dimensional gapped systems, the Streda formula for the electric Hall conductivity is generalized to the thermal Hall conductivity. Applying this formula to the Majorana surface states of three-dimensional topological superconductors predicts cross-correlated responses between the orbital angular momentum and thermal polarization (entropy polarization). These results can be naturally related to the gravitoelectromagnetism description of three-dimensional topological superconductors and superfluids, analogous to the topological magnetoelectric effect in Z(2) topological insulators.

Surface-quantized anomalous Hall current and the magnetoelectric effect in magnetically disordered topological insulators.

We study theoretically the role of quenched magnetic disorder at the surface of topological insulators by numerical simulation and scaling analysis based on the massive Dirac fermion model. This addresses the problem of Anderson localization on chiral anomaly. It is found that all the surface states are localized, while the transverse conductivity is quantized to be ±e2/2h as long as the Fermi energy is within the bulk gap. This greatly facilitates the realization of the topological magnetoelectric effect proposed by Qi et al. [Phys. Rev. B 78, 195424 (2008)] with the surface magnetization direction being controlled by the simultaneous application of magnetic and electric fields.

Theory of electric polarization in multiorbital Mott insulators.

The interaction between the electric field E and spins in multiorbital Mott insulators is studied theoretically. We find a generic coupling mechanism, which works for all crystal lattices and which does not involve relativistic effects. It couples E to the "internal" electric field e originating from the dynamical Berry phase. We discuss several effects of this interaction: (i) an unusual electron spin resonance, (ii) the displacement of spin textures in an applied electric field, and (iii) the resonant absorption of circularly polarized light by Skyrmions, magnetic bubbles, and magnetic vortices.

Field-induced Kosterlitz-Thouless transition in the n=0 Landau level of graphene.

At the charge neutral point, graphene exhibits a very unusual high-resistance metallic state and a transition to a complete insulating phase in a strong magnetic field. We propose that the current carriers in this state are the charged vortices of the XY valley-pseudospin order parameter, a situation which is dual to a conventional thin superconducting film. We study energetics and the stability of this phase in the presence of disorder.

Quantum Hall effect of massless dirac fermions in a vanishing magnetic field.

The effect of strong long-range disorder on the quantization of the Hall conductivity sigma{xy} in graphene is studied numerically. It is shown that increasing Landau-level mixing progressively destroys all plateaus in sigma{xy} except the plateaus at sigma{xy}=-/+e{2}/2h (per valley and per spin). The critical state at the Dirac point is robust to strong disorder and belongs to the universality class of the conventional plateau transitions in the integer quantum Hall effect. We propose that the breaking of time-reversal symmetry by ripples in graphene can realize this quantum critical point in a vanishing magnetic field.

Topological delocalization of two-dimensional massless Dirac fermions.

The beta function of a two-dimensional massless Dirac Hamiltonian subject to a random scalar potential, which, e.g., underlies theoretical descriptions of graphene, is computed numerically. Although it belongs to, from a symmetry standpoint, the two-dimensional symplectic class, the beta function monotonically increases with decreasing conductance. We also provide an argument based on the spectral flows under twisting boundary conditions, which shows that none of the states of the massless Dirac Hamiltonian can be localized.

Quantum transport of massless Dirac fermions.

Motivated by recent graphene transport experiments, we undertake a numerical study of the conductivity of disordered two-dimensional massless Dirac fermions. Our results reveal distinct differences between the cases of short-range and Coulomb randomly distributed scatterers. We speculate that this behavior is related to the Boltzmann transport theory prediction of dirty-limit behavior for Coulomb scatterers.

Quantum Hall ferromagnetism in graphene.

Graphene is a two-dimensional carbon material with a honeycomb lattice and Dirac-like low-energy excitations. When Zeeman and spin-orbit interactions are neglected, its Landau levels are fourfold degenerate, explaining the 4e2/h separation between quantized Hall conductivity values seen in recent experiments. In this Letter we derive a criterion for the occurrence of interaction-driven quantum Hall effects near intermediate integer values of e2/h due to charge gaps in broken symmetry states.