Related papers: Constrained Molecular Dynamics Simulations of Atom…
Although molten carbonates only represent, at most, a very minor phase in the Earth's mantle, they are thought to be implied in anomalous high-conductivity zones in its upper part (70-350 km). Besides the high electrical conductivity of…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
We report calculations for electronic ground states of parabolically confined quantum dots for up to 30 electrons based on the quantum Monte Carlo method. Effects of the electron-electron interaction and the response to a magnetic field are…
The quantum dynamics of a subset of interacting bosons in a subspace of fixed particle number is described in terms of symmetrized many-particle states. A suitable partial trace operation over the von Neumann equation of an $N$-particle…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
Molecular dynamics simulates the~movements of atoms. Due to its high cost, many methods have been developed to "push the~simulation forward". One of them, metadynamics, can hasten the~molecular dynamics with the~help of variables describing…
Many biological processes are supported by special molecules, called motor proteins or molecular motors, that transport cellular cargoes along linear protein filaments and can reversibly associate to their tracks. Stimulated by these…
Constrained Hamiltonian description of the classical limit is utilized in order to derive consistent dynamical equations for hybrid quantum-classical systems. Starting with a compound quantum system in the Hamiltonian formulation conditions…
The transient quantum statistical properties of the atoms and molecules in an atom-molecule BEC system are investigated by obtaining a third-order perturbative solution of the Heisenberg's equations of motion corresponding to the…
Kinetically constrained models were originally introduced to capture slow relaxation in glassy systems, where dynamics are hindered by local constraints instead of energy barriers. Their quantum counterparts have recently drawn attention…
In this work we examine a system consisting of a confined one-dimensional arrangement of atoms that we describe by using the 2-dimensional ${\mathbb C}P^{N-1}$ model, restricted to an interval and at finite temperature. We develop a method…
The HMC algorithm, combining the advantages of molecular dynamics and Monte-Carlo methods, is the most efficient algorithm to simulate QCD including the effects of sea quarks. In the standard approach momentum fields are generated with a…
Molecular dynamics (MD) simulations can model the interactions between macromolecules with high spatiotemporal resolution but at a high computational cost. By combining high-throughput MD with Markov state models (MSMs), it is now possible…
In this article, we set up a functional setting for mean-field electronic structure models of Hartree-Fock or Kohn-Sham types for disordered crystals. The electrons are quantum particles and the nuclei are classical point-like articles…
The quantum dynamics of a bulk-boundary theory is closely examined by the use of the background field method. As an example we take the Mirabelli-Peskin model, which is composed of 5D super Yang-Mills (bulk) and 4D Wess-Zumino (boundary).…
Within the context of Born-Infeld (BI) nonlinear electrodynamics (NED) we revisit the non-relativistic, spinless H-atom. The pair potential computed from the Born-Infeld equations is approximated by the Morse type potential with remarkable…
The quantum mechanical ground state of a 2D $N$-electron system in a confining potential $V(x)=Kv(x)$ ($K$ is a coupling constant) and a homogeneous magnetic field $B$ is studied in the high density limit $N\to\infty$, $K\to \infty$ with…
In this work the determination of low-energy bound states in Quantum Chromodynamics is recast so that it is linked to a weak-coupling problem. This allows one to approach the solution with the same techniques which solve Quantum…
Proteins have been empirically linked to memory. If memory relates to protein structure, then each conformation would_functionally_ code only one bit, making it difficult to explain large memories. Nor is there a simple way to relate memory…
In classical mechanics, external constraints on the dynamical variables can be easily implemented within the Lagrangian formulation. Conversely, the extension of this idea to the quantum realm, which dates back to Dirac, has proven…