Related papers: Finite-size effects of the excess entropy computed…
Kirkwood-Buff (KB) integrals are notoriously difficult to converge from a canonical simulation because they require estimating the grand-canonical radial distribution. The same essential difficulty is encountered when attempting to estimate…
Kirkwood-Buff integrals (KBI) connect the microscopic structure and thermodynamic properties of liquid solutions. KBI are defined in the grand canonical ensemble and evaluated assuming the thermodynamic limit (TL). In order to reconcile…
Understanding the relationship between microscopic structure and macroscopic thermodynamic properties is a central challenge in the study of complex fluids. The Kirkwood-Buff (KB) theory offers an elegant and powerful framework for bridging…
We introduce and validate a finite-size two-body excess entropy integral equation. By using analytical arguments and computer simulations of prototypical simple liquids, we show that the excess entropy $s_2$ exhibits a finite-size scaling…
Analytic relations are derived for finite volume integrals over the radial distribution function of a fluid, so-called Kirkwood-Buff integrals. Closed form expressions are obtained for cubes and cuboids, the system shapes commonly employed…
Recently, Kr\"uger and Vlugt [Phys. Rev. E 97, 051301(R) (2018)] have proposed a method to approximate an improper integral $\int_0^\infty \text{d}r\, F(r)$, where $F(r)$ is a given oscillatory function, by a finite-range integral $\int_0^L…
We extend the post-processing finite-size (FS) correction method, developed by Kwee, Zhang, and Krakauer [Phys. Rev. Lett. 100, 126404 (2008)], to spin polarized systems. The method estimates the FS effects in many-body electronic structure…
Volume integrals over the radial pair-distribution function, so-called Kirkwood-Buff integrals (KBI) play a central role in the theory of solutions, by linking structural with thermodynamic information. The simplest example is the…
Finite-size (FS) effects are a major source of error in many-body (MB) electronic structure calculations of extended systems. A method is presented to correct for such errors. We show that MB FS effects can be effectively included in a…
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…
We use discontinuous molecular dynamics and grand-canonical transition-matrix Monte Carlo simulations to explore how confinement between parallel hard walls modifies the relationships between packing fraction, self-diffusivity, partial…
Diffusion-a measure of dynamics, and entropy-a measure of disorder in the system, are found to be intimately correlated in many systems, and the correlation is often strongly non-linear. We explore the origin of this complex dependence by…
Entropy is useful in statistical problems as a measure of irreversibility, randomness, mixing, dispersion, and number of microstates. However, there remains ambiguity over the precise mathematical formulation of entropy, generalized beyond…
We present a statistical mechanical theory of multi-component fluids, where we consider the correlation functions of the number densities and the energy density in the grand canonical ensemble. In terms of their space integrals we express…
We develop a highly efficient framework for computing the thermal entropy in the doped Fermi-Hubbard model within the grand-canonical ensemble. The framework comprises four calculation schemes that express the entropy as path integrals in…
\textit{Ab initio} quantum Monte Carlo (QMC) methods in principle allow for the calculation of exact properties of correlated many-electron systems, but are in general limited to the simulation of a finite number of electrons $N$ in…
In the first experimental realization of dilute Bose-Bose liquid drops using two hyperfine states of $^{39}$K some discrepancies between theory and experiment were observed. The standard analysis of the data using the Lee-Huang-Yang beyond…
We present a generalization of the RBF-FD method that computes RBF-FD weights in finite-sized neighborhoods around the centers of RBF-FD stencils by introducing an overlap parameter $\delta \in [0,1]$ such that $\delta=1$ recovers the…
We discuss the properties of invariant measures corresponding to iterated function systems (IFSs) with place-dependent probabilities and compute their Renyi entropies, generalized dimensions, and multifractal spectra. It is shown that with…
The Ewald3D sum with the tinfoil boundary condition (e3dtf) evaluates the electrostatic energy of a finite unit cell inside an infinitely periodic supercell. Although it has been used as a {\it de facto} standard treatment of electrostatics…