Related papers: Constrained Molecular Dynamics Simulations of Atom…
We present results obtained in the calculation of nuclear ground state properties in relativistic Hartree approximation using a Lagrangian whose QCD-scaled coupling constants are all natural (dimensionless and of order 1). Our model…
Experiments indicate that collective coupling of molecular ensembles to confined optical modes can modify excited-state dynamics and photochemical reactivity. To describe such cavity-induced effects at atomic resolution, semi-classical…
The Morse potential one-dimensional quantum system is a realistic model for studying vibrations of atoms in a diatomic molecule. This system is very close to the harmonic oscillator one. We thus propose a construction of squeezed coherent…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…
We propose a microscopic simulation for quark many-body system based on molecular dynamics. Using color confinement and one-gluon exchange potentials together with the meson exchange potentials between quarks, we construct nucleons and…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
It has been reported recently that the equipartition theorem is violated in molecular dynamics simulations with periodic boundary condition [Shirts et al, J. Chem. Phys. 125, 164102 (2006)]. This effect is associated with the conservation…
Coherently coupled two-component Bose-Einstein condensates (BEC) exhibit vortex confinement resembling quark confinement in Quantum Chromo Dynamics (QCD). Fractionally quantized vortices winding only in one of two components are attached by…
With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work we calculate the…
Recent advances in both theoretical and computational methods have enabled large-scale, precision calculations of the properties of atomic nuclei. With the growing complexity of modern nuclear theory, however, also comes the need for novel…
We describe experimentally observed collective dynamics in colloidal suspensions of model hard-sphere particles using a modified mode coupling theory (MCT). This rescaled MCT is capable to describe quantitatively the wave-vector and…
In applications of mechanics, including quantum mechanics, we often consider complex systems, where complete solutions of the underlying "fundamental" equations is both impractical and unnecessary to describe appropriate observations…
We present a detailed account of the technical aspects of stochastic quantum molecular dynamics, an approach introduced recently by the authors [H. Appel and M. Di Ventra, Phys. Rev. B 80 212303 (2009)] to describe coupled electron-ion…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
It is a challenge to obtain an accurate model of the state-to-state dynamics of a complex biological system from molecular dynamics (MD) simulations. In recent years, Markov State Models have gained immense popularity for computing…
Molecular dynamics (MD) simulations of ions (K$^+$, Na$^+$, Ca$^{2+}$ and Cl$^-$) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and…
Over the past decades, molecular dynamics (MD) simulations of biomolecules have become a mainstream biophysics technique. As the length and time scales amenable to the MD method increase, shortcomings of the empirical force fields---which…
We investigate the quantum many-body dynamics of dissociation of a Bose-Einstein condensate of molecular dimers into pairs of constituent bosonic atoms and analyze the resulting atom-atom correlations. The quantum fields of both the…
Variational calculations of ground-state properties of $^4$He, $^{16}$O, and $^{40}$Ca are carried out employing realistic phenomenological two- and three-nucleon potentials. The trial wave function includes two- and three-body correlations…
In this work the observational constraints on interaction coupling parameter between dynamical dark energy and cold dark matter were obtained using CMB, BAO and SN Ia data. The dark energy in considered models is dynamical and evolution of…