Related papers: Permutationally Invariant, Reproducing Kernel-Base…
We investigate the use of invariant polynomials in the construction of data-driven interatomic potentials for material systems. The "atomic body-ordered permutation-invariant polynomials" (aPIPs) comprise a systematic basis and are…
In this study, we present the bicubic Hermite element method (BHEM), a new computational framework devised for the elastodynamic simulation of parametric thin-shell structures. The BHEM is constructed based on parametric quadrilateral…
The polynomial kernels are widely used in machine learning and they are one of the default choices to develop kernel-based classification and regression models. However, they are rarely used and considered in numerical analysis due to their…
Geometric representation-conditioned molecule generation provides an effective paradigm that decouples molecule representation modeling from structure generation. By decoupling molecule generation into two stages-first generating a…
We propose a novel formulation of the Interacting Boson Model (IBM) for rotational nuclei with axially-symmetric strong deformation. The intrinsic structure represented by the potential energy surface (PES) of a given multi-nucleon system…
We proposed a simple and efficient modular single-source surface integral equation (SS-SIE) formulation for electromagnetic analysis of arbitrarily connected penetrable and perfectly electrical conductor (PEC) objects in two-dimensional…
The combination of neural network potential (NNP) with molecular simulations plays an important role in an efficient and thorough understanding of a molecular system's potential energy surface (PES). However, grasping the interplay between…
The concept of single-nucleon shells constitutes a basic pillar of our understanding of nuclear structure. Effective single-particle energies (ESPEs) introduced by French and Baranger represent the most appropriate tool to relate many-body…
A quantum-mechanical model to calculate the electron energy-loss spectra (EELS) for the system of a closely located metallic nanoshell and a molecule has been developed. At the resonance between the molecular excitation and plasmon modes in…
The performance of adaptive estimators that employ embedding in reproducing kernel Hilbert spaces (RKHS) depends on the choice of the location of basis kernel centers. Parameter convergence and error approximation rates depend on where and…
For a Reproducing Kernel Hilbert Space on a complex domain we give a formula that describes the Hermitean metrics on the domain which are pull-backs of some metric on the (dual of) the RKHS via the evaluation map. Then we consider the…
This paper studies the relationship between the positive limit sets of continuous semiflows and the newly introduced definition of persistently excited (PE) sets and associated subspaces of reproducing kernel Hilbert (RKH) spaces. It is…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in which parameters are embedded into a low-cost, low-level (LL) ab initio theory and adjusted to obtain agreement…
In a previous article [J. Comp. Phys. $\mathbf{357}$ (2018) 282-304], the mixed mimetic spectral element method was used to solve the rotating shallow water equations in an idealized geometry. Here the method is extended to a smoothly…
We implement the Fourier shape parametrization within the point-coupling covariant density functional theory to construct the collective space, potential energy surface (PES), and mass tensor, which serve as inputs for the time-dependent…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
The accurate representation of variable renewable generation (RES, e.g., wind, solar PV) assets in capacity expansion planning (CEP) studies is paramount to capture spatial and temporal correlations that may exist between sites and impact…
In this paper, we apply the range-separated (RS) tensor format [6] for the construction of new regularization scheme for the Poisson-Boltzmann equation (PBE) describing the electrostatic potential in biomolecules. In our approach, we use…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…