Related papers: Water: one molecule, two surfaces, one mistake
Molecular dynamics (MD) simulations of the zeta potential are so poor that it has become common to term their predictions 'apparent'. Here we demonstrate how zeta potentials that agree with measured values can be calculated by: (1)…
Quantum-dynamical full-dimensional (15D) calculations are reported for the protonated water dimer (H5O2+) using the multiconfiguration time-dependent Hartree (MCTDH) method. The dynamics is described by curvilinear coordinates. The…
A HD-like isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular for electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen in order to yield a…
Accurate numerical solutions for the Schr\"odinger equation are of utmost importance in quantum chemistry. However, the computational cost of current high-accuracy methods scales poorly with the number of interacting particles. Combining…
A substantial number of algorithms exists for the simulation of moving particles suspended in fluids. However, finding the best method to address a particular physical problem is often highly non-trivial and depends on the properties of the…
Deriving governing equations of complex physical systems based on first principles can be quite challenging when there are certain unknown terms and hidden physical mechanisms in the systems. In this work, we apply a deep learning…
High-quality potential energy surfaces (PES) are a prerequisite for quantitative atomistic simulations, with both quantum and classical dynamics approaches. The ultimate test for the validity of a PES are comparisons with judiciously chosen…
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been…
Electron energy-loss spectroscopy (EELS) and cathodoluminescence (CL) are widely used experimental techniques for characterization of nanoparticles. The discrete dipole approximation (DDA) is a numerically exact method for simulating…
We discuss capability of Smooth Particle Hydrodynamics to represent adequately the dynamics of self-gravitating systems, in particular for what regards the quality of approximation of force fields in the motion equations. When cubic spline…
Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…
The ground-state permanent dipole moments (PDMs) and molecular dipole polarizabilities (DPs) of open-shell alkaline-earth monofluorides, and atomic DPs of alkaline-earth- and fluorine atoms are reported at the Kramers-restricted…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
Electromagnetic particle is considered as appropriate particle solution of nonlinear electrodynamics. Mass, spin, charge, and dipole moment for the electromagnetic particle are defined. Classical motion equations for massive charged…
In recent years, machine learning (ML) methods have become increasingly popular in computational chemistry. After being trained on appropriate ab initio reference data, these methods allow to accurately predict the properties of chemical…
Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. Increasingly popular are universal pre-trained potentials,…
Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
Shallow Water Moment Equations (SWME) are extensions to the well-known Shallow Water Equations (SWE) for the efficient modeling and numerical simulation of free-surface flows. While the SWE typically assume a depth-averaged vertical…