Related papers: A new approach for efficient simulation of Coulomb…
Attractive bonding interactions between molecules typically have inherent conservation laws which influence the statistical properties of such systems in terms of corresponding sum rules. We considered lattice water as an example and…
The screened Coulomb interaction between a pair of infinite parallel planes with spatially varying surface charge is considered in the limit of small electrical potentials for arbitrary Debye lengths. A simple expression for the disjoining…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
We consider the interaction of hydrogen-like atoms with a strong laser field and show that the strong field approximation and all its variants may be grouped into a set of families of approximation schemes. This is done by introducing an…
Over the past decades, molecular dynamics (MD) simulations of biomolecules have become a mainstream biophysics technique. As the length and time scales amenable to the MD method increase, shortcomings of the empirical force fields---which…
We propose an analog quantum simulator that uses ion traps to realize the many-body electron-electron Coulomb interaction of an electron gas. This proposal maps a system that is difficult to solve and control to an experimentally-feasible…
In this paper we revisit the one-dimensional tunnelling problem. We consider different approximations for the transmission through the Coulomb barrier in heavy ion collisions at near-barrier energies. First, we discuss approximations of the…
Universal machine-learning interatomic potentials (uMLIPs) enable reactive molecular simulations with near-DFT accuracy, yet applying them efficiently to large, realistic condensed-phase systems remains computationally demanding. Here we…
Real-time thermal field theory is used to reveal the structure of plasma corrections to nuclear reactions. Previous results are recovered in a fashion that clarifies their nature, and new extensions are made. Brown and Yaffe have introduced…
We present a quantum field theoretical analysis of a $\nu = 1$ quantum Hall system when the effective Land\'e $g$ factor is small. We clearly demonstrate that the ground state of the system is ferromagnetic. We note that it is the short…
Building upon recent developments of force-based estimators with a reduced variance for the computation of densities, radial distribution functions or local transport properties from molecular simulations, we show that the variance can be…
A self consistent field theory for compressible polymer mixtures is developed by introducing elements of classical density functional theory into the framework of the Helfand theory. It is then applied to study free surfaces of binary (A,B)…
Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…
In this article, we present a new unified finite element method (UFEM) for simulation of general Fluid-Structure interaction (FSI) which has the same generality and robustness as monolithic methods but is significantly more computationally…
The formalism developed in Refs.~\cite{Guo:2023ecc,Guo:2024zal,Guo:2024pvt} that relates the integrated correlation functions for a trapped system to the infinite volume scattering phase shifts through a weighted integral is further…
A new closure of the BBGKY hierarchy is developed, which results in a convergent kinetic equation that provides a rigorous extension of plasma kinetic theory into the regime of strong Coulomb coupling. The approach is based on a single…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
The dynamic electron-ion collisions play an important rolein determining the static and transport properties of warmdense matter (WDM). Electron force field (eFF) method is applied to study the ionic transport properties of warm…
Alchemical free energy calculations via molecular dynamics have been widely used to obtain thermodynamic properties related to protein-ligand binding and solute-solvent interactions. Although soft-core modeling is the most common approach,…
Real physical systems are only understood, experimentally or theoretically, to a finite resolution so in their analysis there is generally an ignorance of possible short-range phenomena. It is also well-known that the boundary conditions of…