Self-Learning Determinantal Quantum Monte Carlo Method

Self-learning Monte Carlo method [arXiv:1610.03137, 1611.09364] is a powerful general-purpose numerical method recently introduced to simulate many-body systems. In this work, we implement this method in the framework of determinantal quantum Monte Carlo simulation of interacting fermion systems. Guided by a self-learned bosonic effective action, our method uses a cumulative update [arXiv:1611.09364] algorithm to sample auxiliary field configurations quickly and efficiently. We demonstrate that self-learning determinantal Monte Carlo method can reduce the auto-correlation time to as short as one near a critical point, leading to $\mathcal{O}(N)$-fold speedup. This enables to simulate interacting fermion system on a $100\times 100$ lattice for the first time, and obtain critical exponents with high accuracy.Comment: 5 pages, 4 figure

4-Amino-2,3,5-trimethyl­pyridine monohydrate

In the title compound, C8H12N2·H2O, four substituted pyridine mol­ecules alternate with four water mol­ecules, forming a large ring via Owater—H⋯Npyridine and Namine—H⋯Owater hydrogen bonding. Adjacent rings are connected via Owater—H⋯Owater hydrogen-bonds, forming a three-dimensional network

Experimental and Numerical Study of Low-Velocity Impact Damage in Sandwich Panel with UHMWPE Composite Facings

This paper is concerned with the low-velocity impact (LVI) response behaviour of sandwich composite panels (SCPs) with ultra-high molecular weight polyethylene (UHMWPE) composite facings and Polyvinyl Chloride (PVC)/Polyethylene Terephthalate (PET) foam cores. A series of LVI tests with SCPs subjected to 50 J, 80 J and 110 J were conducted to examine their impact characteristics and damage mechanisms. LVI-induced internal damage in the SCPs were characterised by compute micro-tomography (μCT) analysis. The effects of UHMWPE areal density and foam type on the LVI responses and associated failure modes of the panels were also examined. The experimental results showed that the SCP with a PET foam core exhibited higher impact strength and energy absorption performance than those of the panel with a PVC foam core. In addition, a finite element (FE) model incorporating the Puck’s failure criteria, cohesive law and crushable foam plasticity model was developed and validated to predict the intra- and inter-laminar damages of SCPs. Finally, several failure mechanisms (fibre failure, matrix cracking and local delamination) of SCPs during LVI was thoroughly discussed. The results show the UH170-PET specimen has the best impact resistance and energy absorption performance. The parametric analysis of the areal density and foam type has revealed that these parameters can be optimised for the best LVI resistance of SCPs. These findings are helpful for designing lightweight foam-based sandwich composite structures with superior impact resistance

cis-Tetra­aqua­bis­{5-[4-(1H-imidazol-1-yl-κN 3)phen­yl]tetra­zolido}manganese(II) dihydrate

In the title compound, [Mn(C10H7N6)2(H2O)4]·2H2O, the complex unit comprises an Mn2+ ion, coordinated by two imidazole N atoms from cis-related monodentate 5-[4-(imidazol-1-yl)phen­yl]tetra­zolide ligands and four water mol­ecules, together with two water mol­ecules of solvation. The Mn2+ ion lies on a twofold rotation axis and has a slightly distorted octa­hedral geometry. The mol­ecules are connected by O—H⋯N and O—H⋯O hydrogen bonds involving both coordinated and solvent water mol­ecules, generating a three-dimensional structure. Two C atoms of the imidazole ring of the ligand are each disordered over two sites with occupancy factors of 0.75 and 0.25

First-principles calculation of topological invariants Z2 within the FP-LAPW formalism

In this paper, we report the implementation of first-principles calculations of topological invariants Z2 within the full-potential linearized augmented plane-wave (FP-LAPW) formalism. In systems with both time-reversal and spatial inversion symmetry (centrosymmetric), one can use the parity analysis of Bloch functions at time-reversal invariant momenta to determine the Z2 invariants. In systems without spatial inversion symmetry (noncentrosymmetric), however, a more complex and systematic method in terms of the Berry gauge potential and the Berry curvature is required to identify the band topology. We show in detail how both methods are implemented in FP-LAPW formalism and applied to several classes of materials including centrosymmetric compounds Bi2Se3 and Sb2Se3 and noncentrosymmetric compounds LuPtBi, AuTlS2 and CdSnAs2. Our work provides an accurate and effective implementation of first-principles calculations to speed up the search of new topological insulators