Related papers: Transferability and interpretability of vibrationa…
The traditional picture of heat transfer in solids by atomic vibrations, also known as phonons, involves phonons scattering with each other like gas particles and is commonly referred to as the phonon gas model (PGM). This physical picture…
Understanding protein dynamics are essential for deciphering protein functional mechanisms and developing molecular therapies. However, the complex high-dimensional dynamics and interatomic interactions of biological processes pose…
We consider the problem of density estimation on Riemannian manifolds. Density estimation on manifolds has many applications in fluid-mechanics, optics and plasma physics and it appears often when dealing with angular variables (such as…
We study translating soliton solutions to the flow by powers of the curvature of curves in the plane. We characterize these solitons as critical curves for functionals depending on the curvature. More precisely, translating solitons to the…
We describe recent developments in the hybrid atomistic/continuum modelling of dense fluids. We discuss the general implementation of mass, momentum and energy transfers between a region described by molecular dynamics and the neighbouring…
We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered…
Vortices (flows with closed elliptic streamlines) are exact nonlinear solutions to the compressible Euler equation. In this contribution, we use differential geometry to derive the transformations between Cartesian and elliptic coordinates,…
We present the first proof of principle that normalizing flows can accurately learn the Boltzmann distribution of the fermionic Hubbard model - a key framework for describing the electronic structure of graphene and related materials.…
Accurate modeling of gravitational interactions is fundamental to the analysis, prediction, and control of space systems. While the Newtonian point-mass approximation suffices for many preliminary studies, real celestial bodies exhibit…
Anharmonic vibrational calculations can already be computationally demanding for relatively small molecules. The main bottlenecks lie in the construction of the potential energy surface and in the size of the excitation space in the…
We report experimental measurements of the translational and rotational dynamics of a large buoyant sphere in isotropic turbulence. We introduce an efficient method to simultaneously determine the position and (absolute) orientation of a…
The efficiency of atomic simulations of materials and molecules can rapidly deteriorate when large free energy barriers exist between local minima. We propose smooth basin classification, a universal method to define reaction coordinates…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…
We study transfer of coherent nuclear oscillations between an excitation energy donor and an acceptor in a simple dimeric electronic system coupled to an unstructured thermodynamic bath and some pronounced vibrational intramolecular mode.…
The reliability of the approximations commonly adopted in the calculation of static optical (hyper)polarizabilities is tested against exact results obtained for an interesting toy-model. The model accounts for the principal features of…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
Understanding the propagation and attenuation patterns of ground vibrations is critical for evaluating the impact of environmental disturbances on large-scale scientific facilities. However, complex site conditions often result in intricate…
Vibrational states of the formic acid molecule are converged using the GENIUSH-Smolyak approach and the potential energy surface taken from [D. Tew and W. Mizukami, J. Phys. Chem. A 120, 9815 (2016)]. The quantum nuclear motion is described…
Normalizing Flows are generative models which produce tractable distributions where both sampling and density evaluation can be efficient and exact. The goal of this survey article is to give a coherent and comprehensive review of the…
We designed a very simple asymmetric rolling spool and we studied it experimentally, in the librational regime, by using a video camera and video analysis software. Comparison of experimental results and theoretical analysis allows…