Related papers: Ab initio Molecular Dynamics in Adaptive Coordinat…
With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…
Computing condensed phase spectra from atomistic simulations requires calculating correlation functions from molecular dynamics and can be very expensive. A totally general, data-driven method to reduce cost is to employ an exact rewriting…
Rates of conversions of molecular internal energy to and from kinetic energy by means of molecular collision allows to compute collisional line shapes and transport properties of gases. Knowledge of ro-vibrational quenching rates is…
We describe a novel coarse-grained simulation method for modelling the dynamics of globular macromolecules, such as proteins. The macromolecule is treated as a continuum that is subject to thermal fluctuations. The model includes a…
The dynamics of matter waves in the atomic to molecular condensate transition with a time-modulated atomic scattering length is investigated. Both the cases of rapid and slow modulations are studied. In the case of rapid modulations, the…
A popular numerical method to model the dynamics of a 'full spectrum' of cosmic rays (CRs), also applicable to radiation/neutrino hydrodynamics (RHD), is to discretize the spectrum at each location/cell as a piecewise power law in 'bins' of…
Quantum dynamics simulations of reactive molecular processes are commonly performed in a low-dimensional space spanned by highly optimized reactive coordinates. Usually, these sets of reactive coordinates consist of non-linear coordinates.…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
Recording molecular movies on ultrafast timescales has been a longstanding goal for unravelling detailed information about molecular dynamics. We present the direct experimental recording of very-high-resolution and -fidelity molecular…
We present a dual-resolution molecular dynamics (MD) simulation of liquid water employing a recently introduced Adaptive Resolution Scheme (AdResS). The spatially adaptive molecular resolution procedure allows for changing from a…
Molecular Dynamics method is based on solution of Newtonian differential equations of motion. A new very accurate and efficient time-reversible explicit integrator was derived on the basis of second order Tailor expansion of force. There is…
Ab initio approaches are introduced for calculations of inelastic losses and vibrational damping in core level x-ray and electron spectroscopies. From the dielectric response function we obtain system-dependent self-energies, inelastic mean…
We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…
We present an Adaptively Biased Molecular Dynamics (ABMD) method for the computation of the free energy surface of a reaction coordinate using non-equilibrium dynamics. The ABMD method belongs to the general category of umbrella sampling…
We introduce a new approach for finding high accuracy, free and closed-form expressions for the gravitational waves emitted by binary black hole collisions from ab initio models. More precisely, our expressions are built from numerical…
We investigate the dynamics of a rotating Morse wave packet, appropriate for a ro-vibrating diatomic molecule. The coupling between vibrational and rotational degrees of freedom is explicated in real position space as well as in phase space…
We present a new formulation for the mean-field propagation part of the relativistic quantum molecular dynamics, simulating an $N$-body system of interacting Gaussian wave packets via Lorentz scalar and vector potentials. Covariant…
We investigate the alignment-dependent high-order harmonic spectrum generated from nonadiabatically aligned molecules around the first half rotational revival. It is found that the evolution of the molecular alignment is encoded in the…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods…