Related papers: Modeling Nuclear Quantum Effects on Long Range Ele…
Quantum indistinguishability plays a crucial role in many low-energy physical phenomena, from quantum fluids to molecular spectroscopy. It is, however, typically ignored in most high temperature processes, particularly for ionic…
In CFD simulations of two-phase flows, accurate drag force modeling is essential for predicting particle dynamics. However, a generally valid formulation is lacking, as all available drag force correlations have been established for…
Quantum mechanical equations of motion are strictly linear in state descriptors, such as wavefunctions and density matrices, but equations describing chemical kinetics and hydrodynamics may be non-linear in concentrations. This…
Plasma state of matter can be studied in various types of situations. These studies are of great interest in Astrophysical objects like galaxies, accretion disk, neutron stars, etc, and laboratory plasma as well. Different objects demand…
Quantum physics rules the dynamics of small objects as they interact over microscopic length scales. Nevertheless, quantum correlations involving macroscopic distances can be observed between entangled photons as well as in atomic gases and…
For quantum annealing, as opposed to circuit based quantum computing, the solution to a computational problem is encoded in the ground state of a quantum system. Therefore its susceptibility to environmental effects is a different but not…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
Ultrafast electron diffraction and time-resolved serial crystallography are the basis of the ongoing revolution in capturing at the atomic level of detail the structural dynamics of molecules. However, most experiments employ the classical…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…
The isotope effects in x-ray absorption spectra of liquid water are studied by a many-body approach within electron-hole excitation theory. The molecular structures of both light and heavy water are modeled by path-integral molecular…
Basic problems of the semiclassical microscopic modelling of strongly interactingsystems are discussed within the framework of Quantum Molecular Dynamics (QMD). This model allows to study the influence of several types of nucleonic…
We study non-classical pathways and quantum interference in enhanced ionisation of diatomic molecules in strong laser fields using machine learning techniques. Quantum interference provides a bridge, which facilitates intramolecular…
A plasma becomes quantum when the quantum nature of its particles significantly affects its macroscopic properties. To answer the question of when the collective quantum plasma effects are important, a proper description of such effects is…
Physical systems made of many interacting quantum particles can often be described by Euler hydrodynamic equations in the limit of long wavelengths and low frequencies. Recently such a classical hydrodynamic framework, now dubbed…
Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…
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…
The work is devoted to the investigation of the influence of a heat bath on the physical processes in a quantum system. We use the density matrix theory as one of the most powerfool tool for investigation of quantum relaxation. In the…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Machine learning-based neural network potentials have the ability to provide ab initio-level predictions while reaching large length and time scales often limited to empirical force fields. Traditionally, neural network potentials rely on a…