Related papers: Water: one molecule, two surfaces, one mistake
For the first time, a nonlinear Schr\"odinger equation of the general form is considered, depending on time and two spatial variables, the potential and dispersion of which are specified by two arbitrary functions. This equation naturally…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extracted from a PBE simulation of liquid water and examined with…
We obtain analytic solution of the time-independent Schrodinger equation in two dimensions for a charged particle moving in the field of an electric quadrupole. The solution is written as a series in terms of special functions that support…
We present a three-dimensional molecular density functional theory (MDFT) of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This…
The dielectric permittivity of liquid water is a fundamental property that underlies its distinctive behaviors in numerious physical, biological, and chemical processes. Within a machine learning framework, we present a unified approach to…
We report a set of adiabatic potential energy surfaces (PESs) for diiodomethane, including the ground electronic state and all excited states accessible via single-photon absorption near 260 nm. Although constrained to four dimensions,…
The determination of potentials of mean force for solute insertion in a membrane by means of all-atom molecular dynamics simulations is often hampered by sampling issues. A multiscale approach to conformational sampling was recently…
Permanent electric dipole moments (EDMs) are sensitive probes of the symmetry structure of elementary particles, which in turn is closely tied to the baryon asymmetry in the universe. A meaningful interpretation framework for EDM…
In this paper we apply quantum hydrodynamics (QHD) to study the quantum evolution of a system of spinning particles and particles that have the electric dipole moments EDM in the rotating reference frame. The method presented is based on…
Water is the most common substance on Earth.The discovery of heavy water and its further study have shown that the change of hydrogen for deuterium leads to the significant differences in their properties.The triple point temperature of…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
Electrical double layer (EDL) is formed when an electrode is in contact with an electrolyte solution, and is widely used in biophysics, electrochemistry, polymer solution and energy storage. Poisson-Boltzmann (PB) coupled equations provides…
Machine Learning techniques can be used to represent high-dimensional potential energy surfaces for reactive chemical systems. Two such methods are based on a reproducing kernel Hilbert space representation or on deep neural networks. They…
Lagrangian particle-based methods have opened new perspectives for the investigation of complex problems with large free-surface deformation. Some well-known particle-based methods adopted to solve non-linear hydrodynamics problems are the…
The identification of the interfacial molecules in fluid-fluid equilibrium is a long-standing problem in the area of simulation. We here propose a new point of view, making use of concepts taken from the field of computational geometry,…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
We solve the Schr\"odinger equation with a position-dependent mass (PDM) charged particle interacted via the superposition of the Morse and Coulomb potentials and exposed to external magnetic and Aharonov-Bohm (AB) flux fields. The…
A central problem of materials science is to determine whether a hypothetical material is stable without being synthesized, which is mathematically equivalent to a global optimization problem on a highly non-linear and multi-modal potential…
We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schr\"odinger equation is mapped onto a…