Related papers: Transferability and interpretability of vibrationa…
We study Variational Rectified Flow Matching, a framework that enhances classic rectified flow matching by modeling multi-modal velocity vector-fields. At inference time, classic rectified flow matching 'moves' samples from a source…
Flow in fractured porous media represents a challenge for discretization methods due to the disparate scales and complex geometry. Herein we propose a new discretization, based on the mixed finite element method and mortar methods. Our…
An alternative, the VW transformation, is proposed to replace the Wilson GF method for calculating molecular vibration frequencies and normal modes. The VW transformation yields precisely the same eigenmodes and and eigenfrequencies that…
Hybrid ion-atom systems provide an excellent platform for studies of state-resolved quantum chemistry at low temperatures, where quantum effects may be prevalent. Here we study theoretically the process of vibrational relaxation of an…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…
The transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional infrared spectroscopy experiments suggested that the…
Electron transfer at electrode interfaces to molecules in solution or at the electrode surface plays a vital role in numerous technological processes. However, treating these processes requires a unified and accurate treatment of the…
We study the translational motions of homonuclear diatomic molecules prepared in their ${}^3\Sigma$ electronic states, deeply bound vibrational states, and rotational states of well-defined parity. The trapping potential arises due to the…
We present an improved Minimal Variance (MV) method for using a radial peculiar velocity sample to estimate the average of the three-dimensional velocity field over a spherical volume, which leads to an easily interpretable bulk flow…
Normalizing flows are constructed from a base distribution with a known density and a diffeomorphism with a tractable Jacobian. The base density of a normalizing flow can be parameterised by a different normalizing flow, thus allowing maps…
Periodic orbits and cycles, respectively, play a significant role in discrete- and continuous-time dynamical systems (i.e. maps and flows). To succinctly describe their shifts when the system is applied perturbation, the notions of…
Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices will greatly improve the efficiency of density functional…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Dynamics of reaction coordinates during barrier-crossing are key to understand activated processes in complex systems such as proteins. The default assumption from Kramers physical intuition is that of a diffusion process. However, the…
Recently Pikovski et al. have proposed in [ Pikovski I et al. 2015 Nature Phys. 11, 668] an intriguing universal decoherence mechanism, suggesting that gravitation may play a conceptually important role in the quantum-to-classical…
Single molecule rotational correlation functions are analyzed for several reorientation geometries. Even for the simplest model of isotropic rotational diffusion our findings predict non-exponential correlation functions to be observed by…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with symmetrical Hydrogen bonds. In our approach, the masses of the Hydrogen nuclei are scaled…
Transitive consistency is an intrinsic property for collections of linear invertible transformations between Euclidean coordinate frames. In practice, when the transformations are estimated from data, this property is lacking. This work…
In this paper, we consider a translating soliton for the inverse mean curvature flow given as a graph of a function on a domain in a unit sphere whose level sets give isoparametric foliation. First, we show that such function is given as a…