相关论文: Equilibrium solvation in quadrupolar solvents

The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…

Techniques for simulating molecules whose conformations satisfy constraints are presented. A method for selecting appropriate moves in Monte Carlo simulations is given. The resulting moves not only obey the constraints but also maintain…

We propose a systematic, {\em a priori} approach to the problem of the calculation of solvation energies using continuum dielectric models coupled to quantum mechanical description of reacting molecules. Our method does not rely on…

One-dimensional bosons interacting via a soft-shoulder potential are investigated at zero temperature. The flatness of the potential at short distances introduces a typical length, such that, at relatively high densities and sufficiently…

A coarse-grained multi-blob description of polymer solutions is presented, based on soft, transferable effective interactions between bonded and non-bonded blobs. The number of blobs is chosen such that the blob density does not exceed…

A systematic investigation on vapor-liquid equilibria (VLE) of dipolar and quadrupolar fluids is carried out by molecular simulation to develop a new Helmholtz energy contribution for equations of state (EOS). Twelve two-center…

Concentrating on zero temperature Quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to the thermodynamic limit based on one and two-body correlation…

A self-consistent mode-coupling theory is presented for the viscosity of solutions of charged rod-like polymers. The static structure factor used in the theory is obtained from polymer integral equation theory; the Debye-H\"{u}ckel…

We analyze the equilibration process between two either fermionic or bosonic reservoirs containing ultracold atoms with a fixed total number of particles that are weakly connected via a few-level quantum system. We allow for both the…

We find classically stable solitons (instantons) in odd (even) dimensional scalar noncommutative field theories whose scalar potential, $V(\ph)$, has at least two minima. These solutions are bubbles of the false vacuum whose size is set by…

We consider ring polymers in good solvents in the dilute limit. We determine the structure factor and the monomer-monomer distribution function. We compute accurately the asymptotic behavior of these functions for small and large momenta…

The Toda criterion of the Gaussian curvature is applied to calculate analytically the transition energy from regular to chaotic motion in a schematic model describing the interaction between collective dipole and quadrupole modes in atomic…

The possibility that disorder may stabilize a superfluid phase of para-hydrogen in two dimensions is investigated theoretically by means of Quantum Monte Carlo simulations. We model disorder using a random distribution of scatterers, and…

Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…

A method for study of charge-transfer interactions between solute molecules and solvent based on the comparison of the ratios of spectral shifts of different electronic transitions in solute molecules in chemically inert solvent is…

Axially symmetric equilibrium configurations of the conformally invariant Willmore energy are shown to satisfy an equation that is two orders lower in derivatives of the embedding functions than the equilibrium shape equation, not one as…

Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…

Absorption and emission in inorganic bipolar solar cells based on low dimensional structures exhibiting the effects of quantum confinement is investigated in the framework of a comprehensive microscopic theory of the optical and electronic…

In this article, we propose an efficient method for sampling the relevant state space in condensed phase reactions. In the present method, the reaction is described by solving the electronic Schr\"{o}dinger equation for the solute atoms in…

The gravitational interaction among bodies orbiting in a spherical potential leads to the rapid relaxation of the orbital planes' distribution, a process called vector resonant relaxation. We examine the statistical equilibrium of this…