Numerical Simulations of the Nonlinear Quantum Vacuum in the Heisenberg-Euler Weak-Field Expansion

A numerical scheme for solving the nonlinear Heisenberg-Euler equations in up to three spatial dimensions plus time is presented and its properties are discussed. The algorithm is tested in one spatial dimension against a set of already known analytical results of vacuum effects such as birefringence and harmonic generation. Its power to go beyond analytically solvable scenarios is demonstrated in 2D. First parallelization scaling tests are conducted in 3D.

Accurate and robust splitting methods for the generalized Langevin equation with a positive Prony series memory kernel

We study numerical methods for the generalized Langevin equation (GLE) with a positive Prony series memory kernel, in which case the GLE can be written in an extended variable Markovian formalism. We propose a new splitting method that is easy to implement and is able to substantially improve the accuracy and robustness of GLE simulations in a wide range of the parameters. An error analysis is performed in the case of a one-dimensional harmonic oscillator, revealing that all but one averages are exact for the newly proposed method. Various numerical experiments in both equilibrium and nonequilibrium simulations are also conducted to demonstrate the superiority of the newly proposed method over popular alternative schemes in interacting multi-particle systems.

Second-order perturbative correlation energy functional in the ensemble density-functional theory

We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating excitation energies with the direct ensemble correction method in 1D model systems and 3D atoms using numerically exact Kohn-Sham orbitals and potentials. Comparing with the exchange-only approximation, the inclusion of the ensemble PT2 correlation improves the excitation energies in 1D model systems in most cases, including double excitations and charge-transfer excitations. However, the excitation energies for atoms are generally worse with PT2. We find that the failure of PT2 in atoms is due to the two contributions of an orbital-dependent functional to excitation energies being inconsistent in the calculations. We also analyze the convergence of PT2 excitation energies with respect to the number of unoccupied orbitals.

Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials

Machine learning techniques allow a direct mapping of atomic positions and nuclear charges to the potential energy surface with almost ab-initio accuracy and the computational efficiency of empirical potentials. In this work we propose a machine learning method for constructing high-dimensional potential energy surfaces based on feed-forward neural networks. As input to the neural network we propose an extendable invariant local molecular descriptor constructed from geometric moments. Their formulation via pairwise distance vectors and tensor contractions allows a very efficient implementation on graphical processing units (GPUs). The atomic species is encoded in the molecular descriptor, which allows the restriction to one neural network for the training of all atomic species in the data set. We demonstrate that the accuracy of the developed approach in representing both chemical and configurational spaces is comparable to the one of several established machine learning models. Due to its high accuracy and efficiency, the proposed machine-learned potentials can be used for any further tasks, for example the optimization of molecular geometries, the calculation of rate constants or molecular dynamics.

Disentangling Generative Factors of Physical Fields Using Variational Autoencoders

The ability to extract generative parameters from high-dimensional fields of data in an unsupervised manner is a highly desirable yet unrealized goal in computational physics. This work explores the use of variational autoencoders (VAEs) for non-linear dimension reduction with the aim of disentangling the low-dimensional latent variables to identify independent physical parameters that generated the data. A disentangled decomposition is interpretable and can be transferred to a variety of tasks including generative modeling, design optimization, and probabilistic reduced order modelling. A major emphasis of this work is to characterize disentanglement using VAEs while minimally modifying the classic VAE loss function (i.e. the ELBO) to maintain high reconstruction accuracy. Disentanglement is shown to be highly sensitive to rotations of the latent space, hyperparameters, random initializations and the learning schedule. The loss landscape is characterized by over-regularized local minima which surrounds desirable solutions. We illustrate comparisons between disentangled and entangled representations by juxtaposing learned latent distributions and the true generative factors in a model porous flow problem. Implementing hierarchical priors (HP) is shown to better facilitate the learning of disentangled representations over the classic VAE. The choice of the prior distribution is shown to have a dramatic effect on disentanglement. In particular, the regularization loss is unaffected by latent rotation when training with rotationally-invariant priors, and thus learning non-rotationally-invariant priors aids greatly in capturing the properties of generative factors, improving disentanglement. Some issues inherent to training VAEs, such as the convergence to over-regularized local minima are illustrated and investigated, and potential techniques for mitigation are presented.

Accurate force field of two-dimensional ferroelectrics from deep learning

The discovery of two-dimensional (2D) ferroelectrics with switchable out-of-plane polarization such as monolayer $alpha$-In$_2$Se$_3$ offers a new avenue for ultrathin high-density ferroelectric-based nanoelectronics such as ferroelectric field effect transistors and memristors. The functionality of ferroelectrics depends critically on the dynamics of polarization switching in response to an external electric/stress field. Unlike the switching dynamics in bulk ferroelectrics that have been extensively studied, the mechanisms and dynamics of polarization switching in 2D remain largely unexplored. Molecular dynamics (MD) using classical force fields is a reliable and efficient method for large-scale simulations of dynamical processes with atomic resolution. Here we developed a deep neural network-based force field of monolayer In$_2$Se$_3$ using a concurrent learning procedure that efficiently updates the first-principles-based training database. The model potential has accuracy comparable with density functional theory (DFT), capable of predicting a range of thermodynamic properties of In$_2$Se$_3$ polymorphs and lattice dynamics of ferroelectric In$_2$Se$_3$. Pertinent to the switching dynamics, the model potential also reproduces the DFT kinetic pathways of polarization reversal and 180$^circ$ domain wall motions. Moreover, isobaric-isothermal ensemble MD simulations predict a temperature-driven $alpha rightarrow beta$ phase transition at the single-layer limit, as revealed by both local atomic displacement and Steinhardts bond orientational order parameter $Q_4$. Our work paves the way for further research on the dynamics of ferroelectric $alpha$-In$_2$Se$_3$ and related systems.

Non-linear Independent Dual System (NIDS) for Discretization-independent Surrogate Modeling over Complex Geometries

Numerical solutions of partial differential equations (PDEs) require expensive simulations, limiting their application in design optimization routines, model-based control, or solution of large-scale inverse problems. Existing Convolutional Neural Network-based frameworks for surrogate modeling require lossy pixelization and data-preprocessing, which is not suitable for realistic engineering applications. Therefore, we propose non-linear independent dual system (NIDS), which is a deep learning surrogate model for discretization-independent, continuous representation of PDE solutions, and can be used for prediction over domains with complex, variable geometries and mesh topologies. NIDS leverages implicit neural representations to develop a non-linear mapping between problem parameters and spatial coordinates to state predictions by combining evaluations of a case-wise parameter network and a point-wise spatial network in a linear output layer. The input features of the spatial network include physical coordinates augmented by a minimum distance function evaluation to implicitly encode the problem geometry. The form of the overall output layer induces a dual system, where each term in the map is non-linear and independent. Further, we propose a minimum distance function-driven weighted sum of NIDS models using a shared parameter network to enforce boundary conditions by construction under certain restrictions. The framework is applied to predict solutions around complex, parametrically-defined geometries on non-parametrically-defined meshes with solutions obtained many orders of magnitude faster than the full order models. Test cases include a vehicle aerodynamics problem with complex geometry and data scarcity, enabled by a training method in which more cases are gradually added as training progresses.

An Energy Conserving Vlasov Solver That Tolerates Coarse Velocity Space Resolutions: Simulation of MMS Reconnection Events

Vlasov solvers that operate on a phase-space grid are highly accurate but also numerically demanding. Coarse velocity space resolutions, which are unproblematic in particle-in-cell (PIC) simulations, lead to strong numerical heating or oscillations in standard continuum Vlasov methods. We present a new dual Vlasov solver which is based on an established positivity preserving advection scheme for the update of the distribution function and an energy conserving partial differential equation solver for the kinetic update of mean velocity and temperature. The solvers work together via moment fitting during which the maximum entropy part of the distribution function is replaced by the solution from the partial differential equation solver. This numerical scheme makes continuum Vlasov methods competitive with PIC methods concerning computational cost and enables us to model large scale reconnection in Earths magnetosphere with a fully kinetic continuum method. The simulation results agree well with measurements by the MMS spacecraft.

Doping-driven pseudogap-metal-to-metal transition in correlated electron systems

We establish that a doping-driven first-order metal-to-metal transition, from a pseudogap metal to Fermi Liquid, can occur in correlated quantum materials. Our result is based on the exact Dynamical Mean Field Theory solution of the Dimer Hubbard Model. This transition elucidates the origin of many exotic features in doped Mott materials, like the pseudogap in cuprates, incoherent bad metals, enhanced compressibility and orbital selective Mott transition. This phenomenon is suggestive to be at the roots of the many exotic phases appearing in the phase diagram of correlated materials.

On the approximation of basins of attraction using deep neural networks

The basin of attraction is the set of initial points that will eventually converge to some attracting set. Its knowledge is important in understanding the dynamical behavior of a given dynamical system of interest. In this work, we address the problem of reconstructing the basins of attraction of a multistable system, using only labeled data. To this end, we view this problem as a classification task and use a deep neural network as a classifier for predicting the attractor that corresponds to any given initial condition. Additionally, we provide a method for obtaining an approximation of the basin boundary of the underlying system, using the trained classification model. Finally, we provide evidence relating the complexity of the structure of the basins of attraction with the quality of the obtained reconstructions, via the concept of basin entropy. We demonstrate the application of the proposed method on the Lorenz system in a bistable regime.