Related papers: A symmetry-adapted algebraic approach to molecular…
Retrosynthesis plays a crucial role in the fields of organic synthesis and drug development, where the goal is to identify suitable reactants that can yield a target product molecule. Although existing methods have achieved notable success,…
3D photoelectron angular distributions (PADs) are measured from an atomic target ionized by ultrafast, elliptical fields of opposite handedness. Comparing these PADs to one another and to numeric simulations, a difficult to avoid systematic…
Three-dimensional theories with cubic symmetry are studied using the machinery of the numerical conformal bootstrap. Crossing symmetry and unitarity are imposed on a set of mixed correlators, and various aspects of the parameter space are…
A survey of algebraic approaches to various problems in nuclear physics is given. Examples are chosen from pairing of many-nucleon systems, nuclear structure, fusion reactions below the Coulomb barrier, and supernova neutrino physics to…
We develop some calculation schemes to determine dynamics of a wide class of integrable quantum-optical models using their symmetry adapted reformulation in terms of polynomial Lie algebras $su_{pd}(2)$. These schemes, based on "diagonal"…
An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on the variational nuclear motion is presented. Hyperfine coupling terms considered are Fermi-contact, nuclear spin-electron spin dipole-dipole,…
We construct a class of linear partial differential equations describing general perturbations of non-rotating black holes in 3D Cartesian coordinates. In contrast to the usual approach, a single equation treats all radiative $\ell -m$…
The intrinsically hierarchical and blended structure of interstellar molecular clouds, plus the always increasing resolution of astronomical instruments, demand advanced and automated pattern recognition techniques for identifying and…
The generation of high harmonics (HHG) in atomic systems by the highly non-linear response to an intense laser field is a prominent pathway to the synthesis of ever shorter laser pulses at increasingly higher photon energies. Extensions of…
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems.…
By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of $Pca2_1$ symmetry, for the broken symmetry phase (phase II) of solid H2 at T=0 and P =110 - 150 GPa. We…
Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic arrangements, typically decomposed into local atomic environments. This approach, while well-suited for…
In recent contributions, algebraic multigrid methods have been designed and studied from the viewpoint of the spectral complementarity. In this note we focus our efforts on specific applications and, more precisely, on large linear systems…
We present a three-dimensional graph convolutional network (3DGCN), which predicts molecular properties and biochemical activities, based on 3D molecular graph. In the 3DGCN, graph convolution is unified with learning operations on the…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
In this work, following the Discrete de Rham (DDR) paradigm, we develop an arbitrary-order discrete divdiv complex on general polyhedral meshes. The construction rests 1) on discrete spaces that are spanned by vectors of polynomials whose…
A hybrid computational method of plane-wave and cylindrical-wave expansions for distributed Bragg-reflector (DBR) pillars is proposed. The plane-wave expansion is employed to represent the one-dimensional periodic structure of the DBR. The…
Transmission electron microscopy and spectroscopy currently enable the acquisition of spatially resolved spectral information from a specimen by focusing electron beams down to a sub-Angstrom spot and then analyzing the energy of the…
Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions of molecular properties. Building on this…
We present a new numerical algorithm for the solution of coupled collisional and collisionless systems, based on the block structured adaptive mesh and time refinement strategy (AMR). We describe the issues associated with the…