Related papers: Permutationally Invariant, Reproducing Kernel-Base…
The reproducing kernel Hilbert space (RKHS) embedding method is a recently introduced estimation approach that seeks to identify the unknown or uncertain function in the governing equations of a nonlinear set of ordinary differential…
Accurate \textit{ab initio} calculations on the rotation-vibration spectrum of methyl fluoride (\ce{CH3F}) are reported. A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) have been generated using…
A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.} {\bf 136}, 184303 (2012)] are refitted as BOPES75K, which…
The atom-exchange and atomization dissociation dynamics for the N($^4$S) + N$_2(^1 \Sigma_{\rm g}^+)$ reaction is studied using a reproducing kernel Hilbert space (RKHS)-based, global potential energy surface (PES) at the…
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are…
``$\Delta$-machine learning" refers to a machine learning approach to bring a property such as a potential energy surface (PES) based on low-level (LL) density functional theory (DFT) energies and gradients to close to a coupled cluster…
The automated development of a new ab initio full-dimensional potential energy surface (PES) is reported for the CH$_4\cdot$F$^-$ complex using the ROBOSURFER program package. The new potential provides a near-spectroscopic quality…
Partial differential equations can be solved on general polygonal and polyhedral meshes, through Polytopal Element Methods (PEMs). Unfortunately, the relation between geometry and analysis is still unknown and subject to ongoing research in…
We prove a novel method for the embedding of a 3-fold rotationally symmetric sphere-type mesh onto a subset of the plane with 3-fold rotational symmetry. The embedding is free-boundary with the only additional constraint on the image set is…
Machine learning of multi-dimensional potential energy surfaces, from purely ab initio datasets, has seen substantial progress in the past years. Gaussian processes, a popular regression method, have been very successful at producing…
Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…
A reproducing kernel Hilbert space (RKHS) has four well-known easily derived properties. Since these properties are usually not emphasized as a simple means of gaining insight into RKHS structure, they are singled out and proved in this…
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and reproducible. We demonstrate how ParAMS facilitates the parameter…
Spectroscopic calculations are carried out, for the description of the shape/phase transition in Pt nuclei in terms of the Interacting Boson Model (IBM) Hamiltonian derived from (constrained) Hartree-Fock-Bogoliubov (HFB) calculations with…
A very accurate, (HF)$_2$ potential energy surface (PES) is constructed based on \ai\ calculations performed using the MOLPRO package at the CCSD(T) level of theory with an aug-cc-pvQz-F12 basis set at about 161~000 points. a higher…
The multi-layer multi-configuration time-dependent Hartree method (ML-MCTDH) is a highly efficient scheme for studying the dynamics of high-dimensional quantum systems. Its use is greatly facilitated if the Hamiltonian of the system…
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been…
The paper demonstrates possibility of giant enhancement of Surface Enhanced Hyper Raman Scattering on the base of qualitative consideration of electromagnetic field near some models of rough metal surfaces and of some features of the dipole…
SiC$_2$ is a fascinating molecule due to its unusual bonding and astrophysical importance. In this work, we report the first global potential energy surface (PES) for ground-state SiC$_2$ using the…
We have calculated the three-dimensional potential energy surface (PES) for the fission of compound nucleus $^{236}$U using the covariant density functional theory with constraints on the axial quadrupole and octupole deformations…