Related papers: Modeling Nuclear Quantum Effects on Long Range Ele…
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…
We consider general theoretical models of water and in particular the nature of the motions of the hydrogen nuclei. If the motion of hydrogen nuclei is classical, then the thermodynamic pressure equation of state for heavy water wherein the…
The concept of quantum phase transitions (QPT) plays a central role in the description of condensed matter systems. In this contribution, we perform high-quality wavefunction-based simulations to demonstrate the existence of a quantum phase…
Quantum nucleation processes in the presence of local moderate inhomogeneities are studied theoretically at high biases. The quantum nucleation rate Gamma is calculated for one-dimensional systems in a form Gamma = A e^(-B/hbar) by using…
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence…
Interactions between quantum particles, such as electrons, are the source of important effects, ranging from superconductivity, to the formation of molecular bonds, or the stability of elementary compounds at high-energies. In this article,…
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…
The dynamics of a wide range of technologically important quantum systems are dominated by their interaction with just a few environmental modes. Such highly structured environments give rise to long-lived bath correlations that induce…
Different schemes for the treatment of long-ranged electrostatic interactions will be examined for water simulations using the polarizable fluctuating charge potential. Several different methods are compared, including Ewald sums, potential…
Micellar aqueous solutions of ionic surfactants have been observed to exhibit proton delocalization (the nuclear quantum effect) and to oscillate between a low density (LDL) and a high density (HDL) state of water state at a fixed…
We investigate how short and long electron trajectory contributions to high harmonic emission and their interferences give access to intra-molecular dynamics. In the case of unaligned molecules, we show experimental evidences that the long…
We employ various quantum-mechanical approaches for studying the impact of electric fields on both nonretarded and retarded noncovalent interactions between atoms or molecules. To this end, we apply perturbative and non-perturbative methods…
Atomic electrons are sensitive to the properties of the nucleus they are bound to, such as nuclear mass, charge distribution, spin, magnetization distribution, or even excited level scheme. These nuclear parameters are reflected in the…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
The phases are the main factor that affects the outcome of various optical phenomena, such as quantum superposition, wave interference, and light-matter interaction. As a light wave becomes nonstatic, an additional phase, the so-called…
In many physical situations the behavior of a quantum system is affected by interaction with a larger environment. We develop, using the method of influence functional, how to deduce the density matrix of the quantum system incorporating…
A survey is given on the applications of hydrodynamic model of nucleus-nucleus collisons, focusing especially on i) the resolution of hydrodynamic equations for arbitrary configurations, by using the smoothed-particle hydrodynamic approach;…
The nucleation of particles from trace gases in the atmosphere is an important source of cloud condensation nuclei (CCN), and these are vital for the formation of clouds in view of the high supersaturations required for homogeneous water…
We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizable supercell. This is made possible through the development…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…