Related papers: 'Divide-and-conquer' semiclassical molecular dynam…
Semiclassical stochastic gravity is aimed at studying extended structure formation in the early universe. Rigorous developments in this area include the semiclassical noise and dissipation kernels which are obtained in terms of quantum…
A machine learning algorithm for partitioning the nuclear vibrational space into subspaces is introduced. The subdivision criterion is based on Liouville's theorem, i.e. best preservation of the unitary of the reduced dimensionality…
The three-wave resonant interaction equations are a non-dispersive system of partial differential equations with quadratic coupling describing the time evolution of the complex amplitudes of three resonant wave modes. Collisions of wave…
1H spin-lattice relaxation experiments have been performed for water - Bovine Serum Al-bumin (BSA) mixtures including 20% wt and 40% wt of BSA. The experiments have been carried out in a frequency range encompassing three orders of…
Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a machine learning approach for constructing system-bath models…
Finite-volume numerical method for study shallow water flows over an arbitrary bed profile in the presence of external force is proposed. This method uses the quasi-two-layer model of hydrodynamic flows over a stepwise boundary with…
In the present manuscript, we consider the practical problem of wave interaction with a vertical wall. However, the novelty here consists in the fact that the wall can move horizontally due to a system of springs. The water wave evolution…
In the last fifteen years, a great progress has been made in the understanding of the nonlinear resonance dynamics of water waves. Notions of scale- and angle-resonances have been introduced, new type of energy cascade due to nonlinear…
In this paper we derive a semiclassical hydrodynamic system for electron densities and currents in the two energy bands of a semiconductor. We use the semiclassical Wigner equation with a k.p Hamiltonian and a BGK dissipative term to…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
An alternative methodology to investigate indirect polyatomic processes with quasi-classical trajectories is proposed, which effectively avoids any binning or weighting procedure while provides rovibrational resolution. Initial classical…
The hypersphere model is a simple one-parameter model of the potential energy landscape of viscous liquids, which is defined as a percolating system of same-radius hyperspheres randomly distributed in $\mathbb{R}^{3N}$ in which $N$ is the…
A new approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudo-variables in a modified phase space, while the real translational and…
The connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
We study the dynamics of surface waves on a semi-toroidal ring of water that is excited by vertical vibration. We create this specific fluid volume by patterning a glass plate with a hydrophobic coating, which confines the fluid to a…
We study the dynamics of a quantum particle in R^(n+m) constrained by a strong potential force to stay within a distance of order hbar (in suitable units) from a smooth n-dimensional submanifold M. We prove that in the semiclassical limit…
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous solutions in a variety of different conditions. Accurately…
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic…