相关论文: Widom insertion method in simulations with Ewald s…
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
We outline a general formalism for treating vacuum polarization phenomena within an effective field expansion. The coupling between source charges and virtual fields is examined from the perspectives of electrostatic potentials, induced…
Machine learning interatomic potentials (MLIPs) often neglect long-range interactions, such as electrostatic and dispersion forces. In this work, we introduce a straightforward and efficient method to account for long-range interactions by…
We demonstrate a new method of simulation of nonstationary quantum processes, considering the tunneling of two {\it interacting identical particles}, represented by wave packets. The used method of quantum molecular dynamics (WMD) is based…
We develop an intensive embedding for visualizing the space of all predictions for probabalistic models, using replica theory. Our embedding is isometric (preserves the distinguishability between models) and faithful (yields low-dimensional…
A well known, if little documented, problem in many molecular simulations of aqueous ionic solutions at finite concentrations is that unrealistic cation-cation associations are frequently found. One might suspect a defect in the ion-ion…
We test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0{\Gamma}). These approaches are tested on benchmark data sets covering full valence spectra (first ionization potentials…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
In a recent paper, J. Chem. Phys. 162, 214101 (2025), a novel approach for the rigidification of a molecular cluster was proposed, in which starting with an all-atom (AA) potential, a coarse-grained (CG) potential for the associated cluster…
The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely valuable for supplementing design and screening efforts for…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
We have constructed a perturbation theory to treat interactions that can include the Coulomb interaction, describing a physical problem that is often encountered in nuclear physics. The Coulomb part is not treated perturbatively; the exact…
In this note, we derive Ewald sums for Yukawa potential for three dimensional systems with two dimensional periodicity. This sums are derived from the Ewald sums for Yukawa potentials with three dimensional periodicity [G. Salin and J.-M.…
We study the charge induced in a Thomas-Fermi metal by an ion in vacuum, using an atomistic description employed in constant-potential molecular dynamics simulations, and compare the results with the predictions from continuum…
Ion implantation is a non-equilibrium doping technique which introduces impurity atoms into a solid regardless of thermodynamic considerations. The formation of metastable alloys above the solubility limit, minimized contribution of lateral…
Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into…
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or adsorbent is charged, a jellium counter…