Related papers: Tensor-optimized antisymmetrized molecular dynamic…
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time Transition-State Theory (TST) limit is identical to…
In molecular dynamics (MD), systems are molecules made up of atoms, and the aim is to determine their evolution over time. MD is based on a numerical resolution algorithm, whose role is to apply the forces generated by the various…
Correlations play a crucial role in the nuclear many-body problem. We give an overview of recent developments in nuclear structure theory aiming at the description of these interaction-induced correlations by unitary transformations. We…
In this paper, we develop a multiscale hierarchy framework for objective molecular dynamics (OMD), a reduced order molecular dynamics with a certain symmetry, that connects it to the statistical kinetic equation, and the macroscopic…
New edition of the review [EPJA 48, (2012) 152]. The increase in computational power has naturally led to new applications of mean-field (and beyond) methods. This is particularly the case of quasi-fission reactions. Since the first…
This work addresses the optimal control of multibody systems being actuated with control forces in order to find a dynamically feasible minimum-energy trajectory of the system. The optimal control problem and its constraints are integrated…
Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to create extended molecular trajectories can be a…
We develop a theoretical method within the framework of relativistic many-body theory to accurately treat correlation corrections in atoms with few valence electrons. This method combines the all-order approach currently used in precision…
We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…
By means of the variational approximation (VA), a system of ordinary differential equations (ODEs) is derived to describe the propagation of antisymmetric solitons in a multi-channel (WDM) optical fiber link subject to strong dispersion…
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on…
A method for the calculation of translationally invariant wave functions for systems of identical fermions with arbitrary potential of pair interaction is developed. It is based on the well-known result that the essential dynamic part of…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
Efforts to describe nuclear structure and dynamics from first principles have advanced significantly in recent years. Exact methods for light nuclei are now able to include continuum degrees of freedom and treat structure and reactions on…
Relativistic corrections have been made in the non-relativistic antisymmetrized molecular dynamics (AMD) simulations to apply to the high energy neutron production in the $^{12}$C+$^{12}$C and $^{16}$O+$^{12}$C collisions at incident…
Multipartite entanglement is an important resource for quantum information processing. It has been shown that it is possible to employ alkali atoms to implement single device multipartite entanglement by using nonlinear processes with…
We implement an effective operator formalism for general one- and two-body operators, obtaining results consistent with the no-core shell model (NCSM) wave functions. The Argonne V8' nucleon-nucleon potential was used in order to obtain…
Recently, numerous tensor singular value decomposition (t-SVD)-based tensor recovery methods have shown promise in processing visual data, such as color images and videos. However, these methods often suffer from severe performance…
We demonstrate that a conditional wavefunction theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion systems. The conditional decomposition of the many-body…
Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled- cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived…