Related papers: Machine Learning Inference of Molecular Dipole Mom…
Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…
We construct a boundary integral representation for the low-Reynolds-number flow in a channel in the presence of freely-suspended particles (or droplets) of arbitrary size and shape. We demonstrate that lubrication theory holds away from…
The static dielectric constant of liquid water is computed using classical force field based molecular dynamics simulation at fixed electric displacement D. The method to constrain the electric displacement is the finite temperature…
While the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of…
Maximally localized Wannier functions are widely used in electronic structure theory for analyses of bonding, electric polarization, orbital magnetization, and for interpolation. The state of the art method for their construction is based…
In microfluidic systems, droplets undergo intricate deformations as they traverse flow-focusing junctions, posing a challenging task for accurate measurement, especially during short transit times. This study investigates the physical…
The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio…
We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
A discrete multistate kinetic model for water-wire proton transport is constructed and analyzed using Monte-Carlo simulations. The model allows for each water molecule to be in one of three states: oxygen lone pairs pointing leftward,…
Molecular Dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the successful execution of MD simulations, but can be difficult to…
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their…
Maximally localized Wannier functions use the gauge freedom of Bloch wavefunctions to define the optimally smooth subspace with matrix elements that depend smoothly on crystal momentum. The associated Wannier functions are real-space…
Water-in-oil emulsions and droplets exhibit completely different physico-chemical properties compared to oil-in-water emulsions and droplets. Thus, directly applying a standard theoretical model to water-in-oil systems cannot describe these…
We define and calculate the mass multipole moments of a material body of mass $M$ and electric charge $Q$ tidally deformed by a particle of mass $m \ll M$ and charge $q \ll Q$ placed at a distance $r_0$ from the body. Given $Q/M$ and $r_0$,…
A new five point potential for liquid water, TIP5P/2018, is presented along with the techniques used to derive its charges from ab initio per-molecule electrostatic potentials in the liquid phase using the split charge equilibration (SQE)…
Liquid-liquid phase transitions have been found experimentally or by computer simulations in many compounds such as water, hydrogen, sulfur, phosphorus, carbon, silica, and silicon. Limited valence model implemented via event-driven…
Machine learning (ML) has shown to advance the research field of quantum chemistry in almost any possible direction and has recently also entered the excited states to investigate the multifaceted photochemistry of molecules. In this paper,…
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1- butyl-3-methylimidazolium [bmim]…
Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The {\it ab initio} molecular dynamics method (AIMD), based on…