Related papers: A new constant-pressure molecular dynamics method …
We explore the free boson unitary dynamics subject to repeated random forced measurement. The input state is chosen as a Fock state in real space with the particle number conserved in the entire dynamics. We show that each boson is…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
In recent work [Coretti et al., The Journal of Chemical Physics, 2018, 149, 191102], a new algorithm to solve numerically the dynamics of the shell model for polarization was presented. The approach, broadly applicable to systems involving…
Molecular Dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
The control of chemical dynamics requires understanding the effect of time-dependent transition rates between states of chemo-mechanical molecular configurations. Pumping refers to generating a net current, e.g. per period in the…
The one-dimensional Vlasov-Poisson system is considered and a particle method is developed to approximate solutions without compact support which tend to a fixed background of charge as $| x | \to \infty$. Such a system of equations can be…
This note contains the complete mathematical proof of the main Theorem of the paper "How continuous measurements in finite dimension are actually discrete" (quant-ph/0702068), thus showing that in finite dimension any measurement with…
The objective of the present paper is to investigate the mechanical properties of carbon nanotubes. We use classical molecular dynamics simulation in order to study the effect of external compression, bending and torsion to nanotubes. We…
We develop a semi-classical method to simulate the motion of atoms in a dissipative optical lattice. Our method treats the internal states of the atom quantum mechanically, including all nonadiabatic couplings, while position and momentum…
The emergence of new nanoporous materials, based e.g. on 2D materials, offers new avenues for water filtration and energy. There is accordingly a need to investigate the molecular mechanisms at the root of the advanced performances of these…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
This study presents a novel pressure-based methodology for the efficient numerical solution of a four-equation two-phase diffuse interface model. The proposed methodology has the potential to simulate low-Mach flows with mass transfer. In…
We develop a finite volume method for Maxwell's equations in materials whose electromagnetic properties vary in space and time. We investigate both conservative and non-conservative numerical formulations. High-order methods accurately…
This is the final paper in a series that introduces geodesic molecular dynamics at constant potential energy. This dynamics is entitled NVU dynamics in analogy to standard energy-conserving Newtonian NVE dynamics. In the first two papers…
Leveraging an algebraic approach built on minimal realizations and conditional expectations in quantum probability, we propose a method to reduce the dimension of quantum filters in discrete-time, while maintaining the correct distributions…
Synthetic nanoscale complexes capable of mechanical movement are often studied theoretically using discrete-state models that involve instantaneous transitions between metastable states. A number of general results have been derived within…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
We show that in bounded domains with no-slip boundary conditions, the Navier-Stokes pressure can be determined in a such way that it is strictly dominated by viscosity. As a consequence, in a general domain we can treat the Navier-Stokes…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…