Related papers: Spatial Decay and Limits of Quantum Solute-Solvent…
Using a simplified one-dimensional model of a diatomic molecule, the associated interacting density and corresponding Kohn-Sham potential have been obtained analytically for all fractional molecule occupancies $N$ between 0 and 2. For the…
Correlation effects in in the fluctuation of the number of particles in the process of energy branching by sequential impact ionizations are studied using an exactly soluble model of random parking on a line. The Fano factor F calculated in…
The pattern of radiation energy deposition in substances at the microscopic level of lattice, molecule size, or the cell's nucleus is not uniform. The energy of radiation is transferred to the substance medium in the form of discrete,…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
Using a continuum description, we account for fluctuations in the ionic solvent surrounding a Gaussian, charged chain and derive an effective short-ranged potential between the charges on the chain. This potential is repulsive at short…
Based on a microscopic model, we use a functional integral approach to evaluate the quantum interaction energy between two neutral atoms. Each atom is coupled to the electromagnetic (EM) field via a dipole term, generated by an electron…
A recently developed statistical mechanical Quasi-Chemical Theory (QCT) has led to significant insights into solvation phenomena for both hydrophilic and hydrophobic solutes. The QCT exactly partitions solvation free energies into three…
In solution, electrically like-charged particles can experience a strong and long-ranged attraction that leads to the formation of stable, slowly reorganizing clusters. The attractive force underpinning this spontaneous organization process…
Molecular dynamics simulations were performed for a polymer melt. In quiescent states, the inter-chain interaction energy supported by each particle takes relatively large values persistently for long times if the particle is close to an…
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],…
We present a novel hybrid quantum/classical (QM/MM) approach to the calculation of charged excitations in molecular solids based on the many-body Green's function $GW$ formalism. Molecules described at the $GW$ level are embedded into the…
We consider identical quantum bosons with weak contact interactions in a two-dimensional isotropic harmonic trap. When the interactions are turned off, the energy levels are equidistant and highly degenerate. At linear order in the coupling…
We present results of molecular dynamics simulations of the electron system on the surface of liquid helium. The simulations are done for 1600 electrons with periodic boundary conditions. Electron scattering by capillary waves and phonons…
Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction…
Phase separation plays an role in determining the self-assembly of biological and soft-matter systems. In biological systems, liquid-liquid phase separation inside a cell leads to the formation of various macromolecular aggregates. The…
Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…
The quantum diffraction and symmetry effects on the entanglement fidelity (EF) of different elastic electron-electron, ion-ion and electron-ion interactions are investigated in non-ideal dense plasma. The partial wave analysis and an…
The Interacting Quantum Atoms (IQA) electronic energy partition is an important method in the field of quantum chemical topology which has given important insights of different systems and processes in physical chemistry. There have been…
A comparison between an analytical calculation of the polarizability of a mesoscopic interacting system in the random phase approximation and numerical exact diagonalization results is presented. While for weak interactions the analytical…
We present a Ginzburg-Landau theory of inhomogeneous polyelectrolytes with a polar solvent. First, we take into account the molecular (solvation) interaction among the ions, the charged monomers, the uncharged monomers, and the solvent…