相关论文: A transferable ab-initio based force field for aqu…

The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behavior, called anomalous diffusion, is not reproduced in…

A theoretical study of the structural and electronic properties of the chloride ion and water molecules in the first hydration shell is presented. The calculations are performed on an ensemble of configurations obtained from molecular…

We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidised Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and…

We present a non-reactive force field for molecular dynamics simulations of interfaces between passivated amorphous surfaces and their interaction with water. The force field enables large-scale dynamic simulations of dry and lubricated…

We formulate a general mean-field theory of a flat electric double layer in ionic liquids and electrolyte solutions with ions possessing static polarizability and a permanent dipole moment on a charged electrode. We establish a new…

We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that…

We investigate electric-field effects in dilute electrolytes with nonlinear polarization. As a first example of such systems, we add a dipolar component with a relatively large dipole moment $\mu_0$ to an aqueous electrolyte. As a second…

We develop of a field-theoretic approach for the treatment of both the non-local and the non-linear response of structured liquid dielectrics. Our systems of interest are composed of dipolar solvent molecules and simple salt cations and…

We use the Berry-phase-based theory of macroscopic polarization of dielectric crystals formulated in terms of Wannier functions, and state-of-the-art Gaussian basis functions, to obtain benchmark ab initio Hartree-Fock values of the Born…

Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations.

We calculate the effective force between two oppositely charged and similarly charged ions fixed in water as a function of separation distance R. At short separations, R less than 1 nm, the effective force is vastly different from the…

Using periodic boundary conditions and a constant applied field, we have simulated current flow through an 8.125 Angstrom internal diameter, rigid, atomistic channel with polar walls in a rigid membrane using explicit ions and SPC/E water.…

In this work, we propose new field-free estimators for static field-gradient polarizabilities in finite temperature PIMC simulation. Namely, dipole--quadrupole polarizability $A$, dipole--dipole--quadrupole polarizability $B$ and…

We discuss possible search for optical transitions in Sm13+ and Sm14+ using ab initio calculations of differential dynamic polarizability. We calculate dynamic polarizability for M1 transition between first and second excited states of…

The ability to induce regions of high and low ionic concentration adjacent to a permeselective membrane or nanochannel subject to an externally applied electric field (a phenomenon termed concentration-polarization) has been used for a…

Ionic Bose polarons are quantum entities emerging from the interaction between an ion and a Bose-Einstein condensate (BEC), featuring long-ranged interactions that can compete with the gas healing length. This can result in strong…

We investigate the mobility of nanometer-size solutes in water in a uniform external electric field. General arguments are presented to show that a closed surface cutting a volume from a polar liquid will carry an effective non-zero surface…

We present energy- and charge-resolved measurements of low and hyperthermal energy Na+ ions scattered from a Ag(001) surface. With the primary ion beam oriented along the [110] crystal direction, distinct peaks in the energy distributions…

It is shown that the dynamic differential scalar polarisability of the $S_{1/2}-D_{5/2}$ transition in $^{138}$Ba$^+$ can be determined to an inaccuracy below $0.5\%$ across a wide wavelength range ($\lambda>700\,\mathrm{nm}$). This can be…

We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…