Related papers: Modeling Nuclear Quantum Effects on Long Range Ele…
Hydrodynamics is applied to describe the dynamics of relativistic heavy-ion collisions. The focus of the present study is the influence of a possible (phase) transition to the quark-gluon plasma in the nuclear matter equation of state on…
Quantum physics is a linear theory, so it is somewhat puzzling that it can underlie very complex systems such as digital computers and life. This paper investigates how this is possible. Physically, such complex systems are necessarily…
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this…
There is an increasing interest in the role of macroscopic environments to our understanding of the basics of quantum theory. The knowledge of the implications of the quantum theory to other theories, especially to the statistical mechanics…
Understanding intrusion and extrusion in nanoporous materials is a challenging multiscale problem of utmost importance for applications ranging from energy storage and dissipation to water desalination and hydrophobic gating in ion…
Simulating and predicting dynamics of quantum many-body systems is extremely challenging, even for state-of-the-art computational methods, due to the spread of entanglement across the system. However, in the long-wavelength limit, quantum…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
A possible role of quantum effects, such as tunneling and zero-point energy, in the structural dynamics of supercooled liquids is studied by dielectric spectroscopy. Presented results demonstrate that the liquids, bulk 3-methylpentane 3MP…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
Quantum coherence profoundly alters classical thermodynamic expectations by modifying the structure and accessibility of probability distributions. Classically, transitions to lower-entropy states (local second-law violations) are…
Screening effects of electrons on inhomogeneous nuclear matter, which includes spherical, slablike, and rodlike nuclei as well as spherical and rodlike nuclear bubbles, are investigated in view of possible application to cold neutron star…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
Atomistic simulations based on the first-principles of quantum mechanics are reaching unprecedented length scales. This progress is due to the growth in computational power allied with the development of new methodologies that allow the…
Quantum trajectory calculations for electrons are a useful tool in the field of molecular dynamics, e.g. to understand processes in ultrafast spectroscopy. They have, however, two limitation: On the one hand, such calculations are typically…
We investigate an explicit example of how spatial decoherence can lead to hydrodynamic behavior in the late-time, long-wavelength regime of open quantum systems. We focus on the case of a single non-relativistic quantum particle linearly…
The quantitative description of the effects of nuclear dynamics on the measured neutrino-nucleus cross sections -- needed to reduce the systematic uncertainty of long baseline neutrino oscillation experiments -- involves severe…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
The rotating-wave approximation to light-matter interactions is widely used in the quantum electrodynamics Hamiltonian; however, its validity has long been a matter of debate. In this article, we explore the impact of the rotating-wave…
Friction at water-carbon interfaces remains a major puzzle with theories and simulations unable to explain experimental trends in nanoscale waterflow. A recent theoretical framework -- quantum friction (QF)-- proposes to resolve these…