Related papers: Integral equation theory based dielectric scheme f…
We address the possibility of performing numerical Monte Carlo simulations for the thermodynamics of quantum dissipative systems. Dissipation is considered within the Caldeira-Leggett formulation, which describes the system in the…
We develop a comprehensive continuum model capable of treating both electrostatic and structural interactions in liquid dielectrics. Starting from a two-order parameter description in terms of charge density and polarization, we derive a…
There is growing interest in warm dense matter (WDM) -- an exotic state on the border between condensed matter and plasmas. Due to the simultaneous importance of quantum and correlation effects WDM is complicated to treat theoretically. A…
We present a path integral Monte Carlo method which is the full quantum analogue of the Gibbs ensemble Monte Carlo method of Panagiotopoulos to study the gas-liquid coexistence line of a classical fluid. Unlike previous extensions of Gibbs…
The discrete time path integral Monte Carlo (PIMC) with a one-particle density matrix approximation is applied to study the quantum phase transition in the coupled double-well chain. To improve the convergence properties, the exact action…
We study a two-dimensional fluid of dipolar hard disks by Monte Carlo simulations in a square with periodic boundary conditions and on the surface of a sphere. The theory of the dielectric constant and the asymptotic behaviour of the…
We solve numerically exactly a simple toy model to quantum general relativity or more properly to path integral on a curved space. We consider the thermal equilibrium of a quantum many body problem on the sphere, the surface of constant…
Monte Carlo methods play important part in modern statistical physics. The application of these methods suffer from two main difficulties.The first is caused by the relatively small number of particles that can participate in any numerical…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
This paper tests a dielectric model for variation of hydration free energy with geometry of complex solutes in water. It works out some basic aspects of the theory of boundary integral methods for these problems. One aspect of the…
The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is…
A method for computing the thermopower in interacting systems is proposed. This approach, which relies on Monte Carlo simulations, is illustrated first for a diatomic chain of hard-point elastically colliding particles and then in the case…
The response of the uniform electron gas (UEG) to an external perturbation is of paramount importance for many applications. Recently, highly accurate results for the static density response function and the corresponding local field…
Monte Carlo simulations of lattice quantum field theories on Lefschetz thimbles are non trivial. We discuss a new Monte Carlo algorithm based on the idea of computing contributions to the functional integral which come from complete flow…
In a recent publication [S. Groth \textit{et al.}, PRB (2016)], we have shown that the combination of two novel complementary quantum Monte Carlo approaches, namely configuration path integral Monte Carlo (CPIMC) [T. Schoof \textit{et al.},…
Use of explicit integration methods for power electronic circuits with ideal switch models significantly improves simulation speed. The PLECS package [1] has effectively used this idea; however, the implementation details involved in PLECS…
Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
A novel method for simulating the statistical mechanics of molecular systems in which both nuclear and electronic degrees of freedom are treated quantum mechanically is presented. The scheme combines a path integral description of the…
The study of matter at extreme densities and temperatures as they occur in astrophysical objects and state-of-the art experiments with high-intensity lasers is of high current interest for many applications. While no overarching theory for…