Efficient Generation of Stable Linear Machine-Learning Force Fields with Uncertainty-Aware Active LearningMachine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However,…Valerio Briganti, Alessandro Lunghi·Mar 29, 2023SaveLearn
Software implementation for calculating the Chern and Z2 topological invariants with WIEN2k all-electron density functional packageWe present two modules that expand functionalities of the all-electron full-potential density functional theory package WIEN2k for computation of the Chern and Z2 topological invariants.…Andres F. Gomez-Bastidas, Oleg Rubel·Mar 28, 2023SaveLearn
Phase-field Simulations of Polarization Variations in Polycrystalline Hf0.5Zr0.5O2 based MFIM: Voltage-Dependence and DynamicsIn this work, we investigate the device-to-device variations in remanent polarization of Hafnium-Zirconium-Oxide based Metal-Ferroelectric-Insulator-Metal (MFIM) stacks. We consider the effects of…Revanth Koduru, Imtiaz Ahmed, Atanu K Saha et al.·Mar 27, 2023SaveLearn
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest modelsThe numerical precision of density-functional-theory (DFT) calculations depends on a variety of computational parameters, one of the most critical being the basis-set size. The ultimate precision is…Daniel T. Speckhard, Christian Carbogno, Luca Ghiringhelli et al.·Mar 26, 2023SaveLearn
Distributed Memory, GPU Accelerated Fock Construction for Hybrid, Gaussian Basis Density Functional TheoryWith the growing reliance of modern supercomputers on accelerator-based architectures such a GPUs, the development and optimization of electronic structure methods to exploit these massively parallel…David B. Williams-Young, Andrey Asadchev, Doru Thom Popovici et al.·Mar 24, 2023SaveLearn
A Computational Study of Cluster Dynamics in Structural Lubricity: Role of Cluster RotationWe present a computational study of sliding between gold clusters and a highly oriented pyrolytic graphite substrate, a material system that exhibits ultra-low friction due to structural lubricity.…Wai H. Oo, Mehmet Z. Baykara, Hongyu Gao·Mar 23, 2023SaveLearn
Approximations of the modified Bessel functions of the second kind K. Applications in random field generationWe propose an analytical approximation for the modified Bessel function of the second kind K. The approximation is derived from an exponential ansatz imposing global constrains. It yields local…D. I. Palade, L. M. Pomârjanschi·Mar 23, 2023SaveLearn
Scalability of 3D-DFT by block tensor-matrix multiplication on the JUWELS ClusterThe 3D Discrete Fourier Transform (DFT) is a technique used to solve problems in disparate fields. Nowadays, the commonly adopted implementation of the 3D-DFT is derived from the Fast Fourier…Nitin Malapally, Viacheslav Bolnykh, Estela Suarez et al.·Mar 23, 2023SaveLearn
Differentiable hybrid neural modeling for fluid-structure interactionSolving complex fluid-structure interaction (FSI) problems, which are described by nonlinear partial differential equations, is crucial in various scientific and engineering applications. Traditional…Xiantao Fan, Jian-Xun Wang·Mar 23, 2023SaveLearn
Energy-second-moment map analysis as an approach to quantify the irregularity of Hamiltonian systemsA different approach will be presented that aims to scrutinize the phase-space trajectories of a general class of Hamiltonian systems with regard to their regular or irregular behavior. The approach…Jürgen Struckmeier, Andreas Redelbach·Mar 22, 2023SaveLearn
Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event predictionUnderstanding dynamics in complex systems is challenging because there are many degrees of freedom, and those that are most important for describing events of interest are often not obvious. The…John Strahan, Spencer C. Guo, Chatipat Lorpaiboon et al.·Mar 22, 2023SaveLearn
Robust Exponential Runge-Kutta Embedded PairsExponential integrators are explicit methods for solving ordinary differential equations that treat linear behaviour exactly. The stiff-order conditions for exponential integrators derived in a…Thoma Zoto, John C. Bowman·Mar 21, 2023SaveLearn
Quantics Tensor Cross Interpolation for High-Resolution, Parsimonious Representations of Multivariate Functions in Physics and BeyondMultivariate functions of continuous variables arise in countless branches of science. Numerical computations with such functions typically involve a compromise between two contrary desiderata:…Marc K. Ritter, Yuriel Núñez Fernández, Markus Wallerberger et al.·Mar 21, 2023SaveLearn
Computational Electromagnetics with the RBF-FD MethodOne of the most popular methods employed in computational electromagnetics is the Finite Difference Time Domain (FDTD) method. We generalise it to a meshless setting using the Radial Basis Function…Andrej Kolar-Požun, Gregor Kosec·Mar 21, 2023SaveLearn
A modified projection approach to line mixingThis paper presents a simple approach to combine the high-resolution narrowband features of some desired isolated line models together with the far wing behavior of the projection based strong…Sven Nordebo·Mar 21, 2023SaveLearn
pgm: A Python package for free energy calculations within the phonon gas modelThe quasi-harmonic approximation (QHA) is a powerful method that uses the volume dependence of non-interacting phonons to compute the free energy of materials at high pressures (P) and temperatures…Hongjin Wang, Jingyi Zhuang, Zhen Zhang et al.·Mar 21, 2023SaveLearn
Towards Symmetry-Aware Efficient Simulation of Quantum Systems and BeyondThe efficient simulation of complex quantum systems remains a central challenge due to the exponential growth of Hilbert space with system size. Tensor network methods have long been established as…Min Chen, Minzhao Liu, Changhun Oh et al.·Mar 20, 2023SaveLearn
GNN-Assisted Phase Space Integration with Application to AtomisticsOvercoming the time scale limitations of atomistics can be achieved by switching from the state-space representation of Molecular Dynamics (MD) to a statistical-mechanics-based representation in…Shashank Saxena, Jan-Hendrik Bastek, Miguel Spinola et al.·Mar 20, 2023SaveLearn
Beyond Independent Error Assumptions in Large GNN Atomistic ModelsThe practical applications of determining the relative difference in adsorption energies are extensive, such as identifying optimal catalysts, calculating reaction energies, and determining the…Janghoon Ock, Tian Tian, John Kitchin et al.·Mar 19, 2023SaveLearn
RASCBEC: RAman Spectroscopy Calculation via Born Effective ChargeWe advance the algorithm for ab initio calculations of Raman spectra for large systems via applying external electric field, and complement it by a code implementation we name RASCBEC. With the…Rui Zhang, Jun Jiang, Alec Mishkin et al.·Mar 17, 2023SaveLearn
Towards a Foundation Model for Neural Network WavefunctionsDeep neural networks have become a highly accurate and powerful wavefunction ansatz in combination with variational Monte Carlo methods for solving the electronic Schr\"odinger equation. However,…Michael Scherbela, Leon Gerard, Philipp Grohs·Mar 17, 2023SaveLearn
Averaging over atom snapshots in linear-response TDDFT of disordered systems: A case study of warm dense hydrogenLinear-response time-dependent density functional theory (LR-TDDFT) simulations of disordered extended systems require averaging over different snapshots of ion configurations to minimize finite size…Zhandos A. Moldabekov, Jan Vorberger, Mani Lokamani et al.·Mar 17, 2023SaveLearn
Calculation of the energies of the multideterminant states of the nitrogen vacancy center in diamond with quantum Monte CarloCertain point defects in solids can efficiently be used as qubits for applications in quantum technology. They have spin states that are initializable, readable, robust, and can be manipulated…Kristoffer Simula, Ilja Makkonen·Mar 17, 2023SaveLearn
Methodology for physics-informed generation of synthetic neutron time-of-flight measurement dataAccurate neutron cross section data are a vital input to the simulation of nuclear systems for a wide range of applications from energy production to national security. The evaluation of experimental…Noah Walton, Jesse Brown, William Fritsch et al.·Mar 17, 2023SaveLearn
Hyper-Reduced Autoencoders for Efficient and Accurate Nonlinear Model ReductionsProjection-based model order reduction on nonlinear manifolds has been recently proposed for problems with slowly decaying Kolmogorov n-width such as advection-dominated ones. These methods often use…Jorio Cocola, John Tencer, Francesco Rizzi et al.·Mar 16, 2023SaveLearn