Characterization in bi-parameter space of a non-ideal oscillator

The authors thank scientific agencies CAPES, CNPq (112952/2015-1), and FAPESP (2011/ 19269-11). M. S. Baptista also thanks EPSRC (EP/I03 2606/1).Peer reviewedPostprin

Electron Spin Resonance of SrCu2(BO3)2 at High Magnetic Field

We calculate the electron spin resonance (ESR) spectra of the quasi-two-dimensional dimer spin liquid SrCu2(BO3)2 as a function of magnetic field B. Using the standard Lanczos method, we solve a Shastry-Sutherland Hamiltonian with additional Dzyaloshinsky-Moriya (DM) terms which are crucial to explain different qualitative aspects of the ESR spectra. In particular, a nearest-neighbor DM interaction with a non-zero D_z component is required to explain the low frequency ESR lines for B || c. This suggests that crystal symmetry is lowered at low temperatures due to a structural phase transition.Comment: 4 pages, 4 b&w figure

The S=1/2 chain in a staggered field: High-energy bound-spinon state and the effects of a discrete lattice

We report an experimental and theoretical study of the antiferromagnetic S=1/2 chain subject to uniform and staggered fields. Using inelastic neutron scattering, we observe a novel bound-spinon state at high energies in the linear chain compound CuCl2 * 2((CD3)2SO). The excitation is explained with a mean-field theory of interacting S=1/2 fermions and arises from the opening of a gap at the Fermi surface due to confining spinon interactions. The mean-field model also describes the wave-vector dependence of the bound-spinon states, particularly in regions where effects of the discrete lattice are important. We calculate the dynamic structure factor using exact diagonalization of finite length chains, obtaining excellent agreement with the experiments.Comment: 16 pages, 7 figures, accepted by Phys. Rev.

Electron-Doped Manganese Perovskites: The Polaronic State

Using the Lanczos method in linear chains we study the ground state of the double exchange model including an antiferromagnetic super-exchange in the low concentration limit. We find that this ground state is always inhomogeneous, containig ferromagnetic polarons. The extention of the polaron spin distortion, the dispersion relation and their trapping by impurities, are studied for diferent values of the super exchange interaction and magnetic field. We also find repulsive polaron polaron interaction.Comment: 4 pages, 6 embedded figure

Electron Spin Resonance of defects in the Haldane System Y(2)BaNiO(5)

We calculate the electron paramagnetic resonance (EPR) spectra of the antiferromagnetic spin-1 chain compound Y(2)BaNi(1-x)Mg(x)O(5) for different values of x and temperature T much lower than the Haldane gap (~100K). The low-energy spectrum of an anisotropic Heisenberg Hamiltonian, with all parameters determined from experiment, has been solved using DMRG. The observed EPR spectra are quantitatively reproduced by this model. The presence of end-chain S=1/2 states is clearly observed as the main peak in the spectrum and the remaining structure is completely understood.Comment: 5 pages, 4 figures include

HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction

Applying deep learning concepts from image detection and graph theory has greatly advanced protein-ligand binding affinity prediction, a challenge with enormous ramifications for both drug discovery and protein engineering. We build upon these advances by designing a novel deep learning architecture consisting of a 3-dimensional convolutional neural network utilizing channel-wise attention and two graph convolutional networks utilizing attention-based aggregation of node features. HAC-Net (Hybrid Attention-Based Convolutional Neural Network) obtains state-of-the-art results on the PDBbind v.2016 core set, the most widely recognized benchmark in the field. We extensively assess the generalizability of our model using multiple train-test splits, each of which maximizes differences between either protein structures, protein sequences, or ligand extended-connectivity fingerprints of complexes in the training and test sets. Furthermore, we perform 10-fold cross-validation with a similarity cutoff between SMILES strings of ligands in the training and test sets, and also evaluate the performance of HAC-Net on lower-quality data. We envision that this model can be extended to a broad range of supervised learning problems related to structure-based biomolecular property prediction. All of our software is available as open source at https://github.com/gregory-kyro/HAC-Net/, and the HACNet Python package is available through PyPI

Geometric Frustration and Dimensional Reduction at a Quantum Critical Point

We show that the spatial dimensionality of the quantum critical point associated with Bose--Einstein condensation at T=0 is reduced when the underlying lattice comprises a set of layers coupled by a frustrating interaction. Our theoretical predictions for the critical temperature as a function of the chemical potential correspond very well with recent measurements in BaCuSi$_{2}$O$_{6}$ [S. E. Sebastian \textit{et al}, Nature \textbf{411}, 617 (2006)].Comment: 5 pages, 2 figure

Role of anisotropy in the spin-dimer compound BaCuSi2O6

We present results of magnetisation and electron paramagnetic resonance experiments on the spin-dimer system BaCuSi2O6. Evidence indicates that the origin of anisotropic terms in the spin Hamiltonian is from magnetic dipolar interactions. Axial symmetry-breaking is on a very small energy scale of ~11 mK, confirming Bose Einstein condensation critical scaling over an extended temperature range in the vicinity of the quantum critical point.Comment: 4 pages, 4 figure