Related papers: Incorporating Nuclear Quantum Effects in Molecular…
A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…
Correlated classical and quantum many-particle systems out of equilibrium are of high interest in many fields, including dense plasmas, correlated solids, and ultracold atoms. Accurate theoretical description of these systems is challenging…
Computer simulation of the time evolution in a classical system is a standard numerical method, used in numerous scientific articles in Natural Science. Almost all the simulations are performed by discrete Molecular Dynamics (MD). The…
We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…
In this paper, the application of quantum simulations and quantum machine learning to solve low-energy nuclear physics problems is explored. The use of quantum computing to deal with nuclear physics problems is, in general, in its infancy…
Traditional plasma physics has mainly focused on regimes characterized by high temperatures and low densities, for which quantum-mechanical effects have virtually no impact. However, recent technological advances (particularly on…
A new approach that is a combination of classical thermodynamics and macroscopic kinetics is offered for studying the nucleation kinetics in condensed binary solutions. The theory covers the separation of liquid and solid solutions…
Molecular or condensed matter systems are often well approximated by hybrid quantum-classical models: the electrons retain their quantum character, whereas the ions are considered to be classical particles. We discuss various alternative…
The physical processes at the interface of a low-temperature plasma and a solid are extremely complex. They involve a huge number of elementary processes in the plasma, in the solid as well as charge, momentum and energy transfer across the…
The quantum dynamics of electron-nuclear systems is analyzed from the perspective of the exact factorization of the wavefunction, with the aim of defining gauge invariant equations of motion for both the nuclei and the electrons. For pure…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…
The role of acceleration in particle physics can provide an alternative method for probing the properties of quantum gravity. To analyze acceleration-induced processes one utilizes the formalism of quantum field theory in curved spacetime.…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
Quantum embedding is a fundamental prerequisite for applying quantum machine learning techniques to classical data, and has substantial impacts on performance outcomes. In this study, we present Neural Quantum Embedding (NQE), a method that…
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired…
The core ideas underlying a quantitative, bottom-up theory of nuclear structure, i.e., quantum nucleodynamics, are introduced. The replacement of the fictitious "mean-field" approximation of the nuclear force with the empirically-known…
Quantum Molecular Dynamics (QMD) calculations are used to study the expansion phase in central collisions between heavy nuclei. The final state of such a reaction can be understood as the result of a entropy conserving expansion starting…
A precise analysis of point defects in solids requires accurate molecular dynamics (MD) simulations of large-scale systems. However, ab initio MD simulations based on density functional theory (DFT) incur high computational cost, while…
The azimuthal hadronic flow observed in ultra-relativistic ion-ion collisions provides a sensitive probe of many-body ground-state correlations in the colliding nuclei. In particular, collective correlations associated with nuclear…