Theory for charge and orbital density-wave states in manganite La0.5_{0.5}Sr1.5_{1.5}MnO4_4

We investigate the high temperature phase of layered manganites, and demonstrate that the charge-orbital phase transition without magnetic order in La$_{0.5}$Sr$_{1.5}$MnO$_4$ can be understood in terms of the density wave instability. The orbital ordering is found to be induced by the nesting between segments of Fermi surface with different orbital characters. The simultaneous charge and orbital orderings are elaborated with a mean field theory. The ordered orbitals are shown to be $d_{x^2-y^2} \pm d_{3z^2-r^2}$.Comment: published versio

Observational evidence for a spin-up line in the P-Pdot diagram of millisecond pulsars

It is believed that millisecond pulsars attain their fast spins by accreting matter and angular momentum from companion stars. Theoretical modelling of the accretion process suggests a spin-up line in the period-period derivative ($P$-$\dot{P}$) diagram of millisecond pulsars, which plays an important role in population studies of radio millisecond pulsars and accreting neutron stars in X-ray binaries. Here we present observational evidence for such a spin-up line using a sample of 143 radio pulsars with $P$ < 30 ms. We also find that PSRs~J1823$-$3021A and J1824$-$2452A, located near the classic spin-up line, are consistent with the broad population of millisecond pulsars. Finally, we show that our approach of Bayesian inference can probe accretion physics, allowing constraints to be placed on the accretion rate and the disk-magnetosphere interaction.Comment: 10 pages, 4 figures, 2 tables. Accepted for publication by ApJ

A Score-based Geometric Model for Molecular Dynamics Simulations

Molecular dynamics (MD) has long been the \emph{de facto} choice for modeling complex atomistic systems from first principles, and recently deep learning become a popular way to accelerate it. Notwithstanding, preceding approaches depend on intermediate variables such as the potential energy or force fields to update atomic positions, which requires additional computations to perform back-propagation. To waive this requirement, we propose a novel model called ScoreMD by directly estimating the gradient of the log density of molecular conformations. Moreover, we analyze that diffusion processes highly accord with the principle of enhanced sampling in MD simulations, and is therefore a perfect match to our sequential conformation generation task. That is, ScoreMD perturbs the molecular structure with a conditional noise depending on atomic accelerations and employs conformations at previous timeframes as the prior distribution for sampling. Another challenge of modeling such a conformation generation process is that the molecule is kinetic instead of static, which no prior studies strictly consider. To solve this challenge, we introduce a equivariant geometric Transformer as a score function in the diffusion process to calculate the corresponding gradient. It incorporates the directions and velocities of atomic motions via 3D spherical Fourier-Bessel representations. With multiple architectural improvements, we outperforms state-of-the-art baselines on MD17 and isomers of C7O2H10. This research provides new insights into the acceleration of new material and drug discovery

Electronic transmission in Graphene suppressed by interlayer interference

We investigate electronic transport property of a graphene monolayer covered by a graphene nanoribbon. We demonstrate that electronic transmission of a monolayer can be reduced when covered by a nanoribbon. The transmission reduction occurs at different energies determined by the width of nanoribbon. We explain the transmission reduction by using interference between wavefunctions in the monolayer and the nanoribbon. Furthermore, we show the transmission reduction of a monolayer is combinable when covered by more than one nanoribbon and propose a concept of "combination of control" for nano-application design.Comment: 11 pages, 6 figure