Institute of Applied Physics and Computational Mathematics

We introduce a scheme for molecular simulations, the deep potential molecular dynamics (DPMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data. The neural network model preserves all the natural symmetries in the problem. It is first-principles based in the sense that there are no ad hoc components aside from the network model. We show that the proposed scheme provides an efficient and accurate protocol in a variety of systems, including bulk materials and molecules. In all these cases, DPMD gives results that are essentially indistinguishable from the original data, at a cost that scales linearly with system size.

In this paper, we construct a generalized Darboux transformation for the nonlinear Schrödinger equation. The associated N-fold Darboux transformation is given in terms of both a summation formula and determinants. As applications, we obtain compact representations for the Nth-order rogue wave solutions of the focusing nonlinear Schrödinger equation and Hirota equation. In particular, the dynamics of the general third-order rogue wave is discussed and shown to exhibit interesting structures.

Abstract We investigate, via quantum molecular dynamics simulations, the structural and transport properties of ammonia along the principal Hugoniot for temperatures up to 10 eV and densities up to 2.6 g/cm 3 . With the analysis of the molecular dynamics trajectories by use of the bond auto-correlation function, we identify three distinct pressure-temperature regions for local chemical structures of ammonia. We derive the diffusivity and viscosity of strong correlated ammonia with high accuracy through fitting the velocity and stress-tensor autocorrelation functions with complex functional form which includes structures and multiple time scales. The statistical error of the transport properties is estimated. It is shown that the diffusivity and viscosity behave in a distinctly different manner at these three regimes and thus present complex features. In the molecular fluid regime, the hydrogen atoms have almost the similar diffusivity as nitrogen and the viscosity is dominated by the kinetic contribution. When entering into the mixture regime, the transport behavior of the system remarkably changes due to the stronger ionic coupling, and the viscosity is determined to decrease gradually and achieve minimum at about 2.0 g/cm 3 on the Hugoniot. In the plasma regime, the hydrogen atoms diffuse at least twice as fast as the nitrogen atoms.

Abstract Introduction Mesenchymal stem cells (MSCs) are promising candidates for cell-based therapies. Human platelet lysate represents an efficient alternative to fetal bovine serum for clinical-scale expansion of MSCs. Different media used in culture processes should maintain the biological characteristics of MSCs during multiple passages. However, bone marrow-derived MSCs and adipose tissue-derived MSCs have not yet been directly compared with each other under human platelet lysate conditions. This study aims to conduct a direct head-to-head comparison of the biological characteristics of the two types of MSCs under human platelet lysate-supplemented culture conditions for their ability to be used in regenerative medicine applications. Methods The bone marrow- and adipose tissue-derived MSCs were cultured under human platelet lysate conditions and their biological characteristics evaluated for cell therapy (morphology, immunophenotype, colony-forming unit-fibroblast efficiency, proliferation capacity, potential for mesodermal differentiation, secreted proteins, and immunomodulatory effects). Results Under human platelet lysate-supplemented culture conditions, bone marrow- and adipose tissue-derived MSCs exhibited similar fibroblast-like morphology and expression patterns of surface markers. Adipose tissue-derived MSCs had greater proliferative potential than bone marrow-derived MSCs, while no significantly difference in colony efficiency were observed between the two types of cells. However, bone marrow-derived MSCs possessed higher capacity toward osteogenic and chondrogenic differentiation compared with adipose tissue-derived MSCs, while similar adipogenic differentiation potential wase observed between the two types of cells. There were some differences between bone marrow- and adipose tissue-derived MSCs for several secreted proteins, such as cytokine (interferon-γ), growth factors (basic fibroblast growth factor, hepatocyte growth factor, and insulin-like growth factor-1), and chemokine (stem cell-derived factor-1). Adipose tissue-derived MSCs had more potent immunomodulatory effects than bone marrow-derived MSCs. Conclusions Adipose tissue-derived MSCs have biological advantages in the proliferative capacity, secreted proteins (basic fibroblast growth factor, interferon-γ, and insulin-like growth factor-1), and immunomodulatory effects, but bone marrow-derived MSCs have advantages in osteogenic and chondrogenic differentiation potential and secreted proteins (stem cell-derived factor-1 and hepatocyte growth factor); these biological advantages should be considered systematically when choosing the MSC source for specific clinical application.

The conventional definition of spin current is incomplete and unphysical in describing spin transport in systems with spin-orbit coupling. A proper and measurable spin current is established in this study, which fits well into the standard framework of near-equilibrium transport theory and has the desirable property to vanish in insulators with localized orbitals. Experimental implications of our theory are discussed.

We present high resolution photoelectron energy spectra of noble gas atoms from high intensity above-threshold ionization (ATI) at midinfrared wavelengths. An unexpected structure at the very low-energy portion of the spectra, in striking contrast to the prediction of the simple-man theory, has been revealed. A semiclassical model calculation is able to reproduce the experimental feature and suggests the prominent role of the Coulomb interaction of the outgoing electron with the parent ion in producing the peculiar structure in long wavelength ATI spectra.

We present a comprehensive analysis of the nonlinear Landau-Zener tunneling. We find characteristic scaling or power laws for the critical behavior that occurs as the nonlinear parameter equals to the gap of avoided crossing energy levels. For the nonlinear parameter larger than the energy gap, a closed-form solution is derived for the nonlinear tunneling probability, which is shown to be a good approximation to the exact solution for a wide range of the parameters. Finally, we discuss the experimental realization of the nonlinear model and possible observation of the scaling or power laws using a Bose-Einstein condensate in an accelerating optical lattice.

We construct explicit rogue wave solutions, breather solitons, and rogue-bright-dark solutions for the coupled non-linear Schrödinger equations by the Darboux transformation.

Au@Cu2−xS core–shell nanocrystals (NCs) have been synthesized under large lattice mismatch with high crystallinity, controllable shape, and nonstoichiometric composition. Both experimental observations and simulations are used to verify the flexible dual-mode plasmon coupling. The enhanced photothermal effect is harnessed for diverse HeLa cancer cell ablation applications in the NIR-I window (750–900 nm) and the NIR-II window (1000–1400 nm). As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.

An exact form is presented for the axial-vector Bethe-Salpeter equation, which is valid when the quark-gluon vertex is fully dressed. A Ward-Takahashi identity for the Bethe-Salpeter kernel is derived therefrom and solved for a class of dressed quark-gluon-vertex models. The solution provides a symmetry-preserving closed system of gap and vertex equations. The analysis can be extended to the vector equation. This enables a comparison between the responses of pseudoscalar and scalar meson masses to nonperturbatively dressing the quark-gluon vertex. The result indicates that dynamical chiral symmetry breaking enhances spin-orbit splitting in the meson spectrum.

We theoretically investigate the effects of interaction between an optical dipole (semiconductor quantum dot or molecule) and metal nanoparticles. The calculated absorption spectra of hybrid structures demonstrate strong effects of interference coming from the exciton-plasmon coupling. In particular, the absorption spectra acquire characteristic asymmetric line shapes and strong antiresonances. We present here an exact solution of the problem beyond the dipole approximation and find that the multipole treatment of the interaction is crucial for the understanding of strongly interacting exciton-plasmon nanosystems. Interestingly, the visibility of the exciton resonance becomes greatly enhanced for small interparticle distances due to the interference phenomenon, multipole effects, and electromagnetic enhancement. We find that the destructive interference is particularly strong. Using our exact theory, we show that the interference effects can be experimentally observed in the exciting systems even at room temperature.

By means of certain limit technique, two kinds of generalized Darboux transformations are constructed for the derivative nonlinear Schrödinger equations (DNLS). These transformations are shown to lead to two solution formulas for DNLS in terms of determinants. As applications, several different types of high‐order solutions are calculated for this equation.

For 35 years, ab initio molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD applications are limited by computational cost to systems with thousands of atoms at most. We report that a machine learning based simulation protocol (Deep Potential Molecular Dynamics), while retaining ab initio accuracy, can simulate more than 1 nanosecond-long trajectory of over 100 million atoms per day, using a highly optimized code (GPU DeePMD-kit) on the Summit supercomputer. Our code can efficiently scale up to the entire Summit supercomputer, attaining 91 PFLOPS in double precision (45.5% of the peak) and 162/275 PFLOPS in mixed-single/half precision. The great accomplishment of this work is that it opens the door to simulating unprecedented size and time scales with ab initio accuracy. It also poses new challenges to the next-generation supercomputer for a better integration of machine learning and physical modeling.

Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make molecular simulations with the accuracy of quantum mechanical density functional theory possible at a cost only moderately higher than that of empirical force fields. However, the majority of these models lack explicit long-range interactions and fail to describe properties that derive from the Coulombic tail of the forces. To overcome this limitation, we extend the DP model by approximating the long-range electrostatic interaction between ions (nuclei + core electrons) and valence electrons with that of distributions of spherical Gaussian charges located at ionic and electronic sites. The latter are rigorously defined in terms of the centers of the maximally localized Wannier distributions, whose dependence on the local atomic environment is modeled accurately by a deep neural network. In the DP long-range (DPLR) model, the electrostatic energy of the Gaussian charge system is added to short-range interactions that are represented as in the standard DP model. The resulting potential energy surface is smooth and possesses analytical forces and virial. Missing effects in the standard DP scheme are recovered, improving on accuracy and predictive power. By including long-range electrostatics, DPLR correctly extrapolates to large systems the potential energy surface learned from quantum mechanical calculations on smaller systems. We illustrate the approach with three examples: the potential energy profile of the water dimer, the free energy of interaction of a water molecule with a liquid water slab, and the phonon dispersion curves of the NaCl crystal.

Manipulating the Kondo effect by quantum confinement has been achieved by placing magnetic molecules on silicon-supported nanostructures. The Kondo resonance of individual manganese phthalocyanine (MnPc) molecules adsorbed on the top of Pb islands was studied by scanning tunneling spectroscopy. Oscillating Kondo temperatures as a function of film thickness were observed and attributed to the formation of the thickness-dependent quantum-well states in the host Pb islands. The present approach provides a technologically feasible way for single spin manipulation by precise thickness control of thin films.

Abstract A generalized Reynolds analogy (GRA) is proposed for compressible wall-bounded turbulent flows (CWTFs) and validated by direct numerical simulations. By introducing a general recovery factor, a similarity between the Reynolds-averaged momentum and energy equations is established for the canonical CWTFs (i.e. pipes, channels, and flat-plate boundary layers that meet the quasi-one-dimensional flow approximation), independent of Prandtl number, wall temperature, Mach number, Reynolds number, and pressure gradient. This similarity and the relationships between temperature and velocity fields constitute the GRA. The GRA relationship between the mean temperature and the mean velocity takes the same quadratic form as Walz’s equation, with the adiabatic recovery factor replaced by the general recovery factor, and extends the validity of the latter to diabatic compressible turbulent boundary layers and channel/pipe flows. It also derives Duan & Martín’s ( J. Fluid Mech. , vol. 684, 2011, pp. 25–59) empirical relation for flows at different physical conditions (wall temperature, Mach number, enthalpy condition, surface catalysis, etc.). Several key parameters besides the general recovery factor emerge in the GRA. An effective turbulent Prandtl number is shown to be the reason for the parabolic profile of mean temperature versus mean velocity, and it approximates unity in the fully turbulent region. A dimensionless wall temperature, that we call the diabatic parameter, characterizes the wall-temperature effects in diabatic flows. The GRA also extends the analysis to the fluctuation fields. It recovers the modified strong Reynolds analogy proposed by Huang, Coleman & Bradshaw ( J. Fluid Mech. , vol. 305, 1995, pp. 185–218) and explains the variation of the temperature–velocity correlation coefficient with wall temperature. Thus, the GRA unveils a generalized similarity principle behind the complex nonlinear coupling between the thermal and velocity fields of CWTFs.

Due to the strong degeneracy at vacuum, both Euler and Navier-Stokes systems for compressible fluids (in which the viscosity is independent of density) behave singularly [7, 10, 16]. In particular, the classical one-dimensional isentropic Navier-Stokes system picks up unphysical solutions for two gases initially separated by vacuum states [7, 10]. To overcome this difficulty, Liu, Xin and Yang in [10] introduced the modified Navier-Stokes system (1.1) in which the viscosity coefficient depends on the density. It is shown in [10] that at least locally in time, the system (1.1) yields the physically relevant solution. As remarked by Liu, Xin and Yang in [10], the model is also motivated by the physical consideration that in the derivation of the compressible Navier-Stokes equations from the Boltzmann equations, the viscosity is not constant and depends on the temperature. For isentrpoic flow, this dependence is translated into the dependence of the viscosity on the density. For simplicity we consider in this paper

A novel lead-free (1 – x )CaTiO 3 - x BiScO 3 linear dielectric ceramic with enhanced energy-storage density was fabricated. With the composition of BiScO 3 increasing, the dielectric constant of (1 – x )CaTiO 3 - x BiScO 3 ceramics first increased and then decreased after the composition x > 0.1, while the dielectric loss decreased first and increased. For the composition x = 0.1, the polarization was increased into 12.36 μC/cm 2, 4.6 times higher than that of the pure CaTiO 3 . The energy density of 0.9CaTiO 3 -0.1BiScO 3 ceramic was 1.55 J/cm 3 with the energy-storage efficiency of 90.4% at the breakdown strength of 270 kV/cm, and the power density was 1.79 MW/cm 3 . Comparison with other lead-free dielectric ceramics confirmed the superior potential of CaTiO 3 –BiScO 3 ceramics for the design of ceramics capacitors for energy-storage applications. First-principles calculations revealed that Sc subsitution of Ti-site induced the atomic displacement of Ti ions in the whole crystal lattice, and lattice expansion was caused by variation of the bond angles and lenghths. Strong hybridization between O 2p and Ti 3d was observed in both valence band and conduction band; the hybridization between O 2p and Sc 3d at high conduction band was found to enlarge the band gap, and the static dielectric tensors were increased, which was the essential for the enhancement of polarization and dielectric properties.

As a promising bifunctional electrocatalyst for water splitting, NiFe-layered double hydroxide (NiFe LDH) demonstrates an excellent activity toward oxygen evolution reaction (OER) in alkaline solution. However, its hydrogen evolution reaction (HER) activity is challenged owing to the poor electronic conductivity and insufficient electrochemical active sites. Therefore, a three-dimensional self-supporting metal hydroxide/oxide electrode with abundant oxygen vacancies is prepared by electrodepositing CeOx nanoparticles on NiFe LDH nanosheets. According to the density functional theory calculations and experimental studies, the oxygen vacancies at the NiFe LDH/CeOx interface can be introduced successfully because of the positive charges accumulation resulting from the local electron potential difference between NiFe LDH and CeOx. The oxygen vacancies accelerate the electron/ion migration rates, facilitate the charge transfer, and increase the electrochemical active sites, which give rise to an efficient activity toward HER in alkaline solution. Furthermore, NF@NiFe LDH/CeOx needs a lower potential of 1.51 V to drive a current density of 10 mA cm–2 in overall water splitting and demonstrates a superior performance compared with the benchmark Pt/C and RuO2, which is indicated to be a promising bifunctional electrode catalyst.

Lattice models forming bands with higher Chern number offer an intriguing possibility for new phases of matter with no analogue in continuum Landau levels. Here, we establish the existence of a number of new bulk insulating states at fractional filling in flat bands with a Chern number C = N > 1, forming in a recently proposed pyrochlore model with strong spin-orbit coupling. In particular, we find compelling evidence for a series of stable states at ν = 1/(2N + 1) for fermions as well as bosonic states at ν = 1/(N + 1). By examining the topological ground state degeneracies and the excitation structure as well as the entanglement spectrum, we conclude that these states are Abelian. We also explicitly demonstrate that these states are nevertheless qualitatively different from conventional quantum Hall (multilayer) states due to the novel properties of the underlying band structure.