Related papers: Integral equation theory based dielectric scheme f…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To this end, we carry out extensive \textit{ab initio} path…
In a recent paper, Lucco Castello et al. [arXiv:2107.03537] performed systematic extractions of classical one-component plasma bridge functions from molecular dynamics simulations and provided an accurate parametrization that was…
Bridge functions, the missing link in the exact description of strong correlations, are indirectly extracted from specially designed molecular dynamics simulations of classical one-component plasma liquids and accurately parameterized.…
This chapter is devoted to the computation of equilibrium (thermodynamic) properties of quantum systems. In particular, we will be interested in the situation where the interaction between particles is so strong that it cannot be treated as…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
In this work the path integral formulation for rigid rotors, proposed by M\"user and Berne [Phys. Rev. Lett. {\bf 77}, 2638 (1996)], is described in detail. It is shown how this formulation can be used to perform Monte Carlo simulations of…
In low-temperature high-density plasmas quantum effects of the electrons are becoming increasingly important. This requires the development of new theoretical and computational tools. Quantum Monte Carlo methods are among the most…
We present a path-integral Monte Carlo estimator for calculating the dipole polarizability of interacting Coulomb plasma in the long-wavelength limit, i.e., the optical region. We present comprehensive details and method validation studies…
Phenomena taking place in capacitively coupled plasmas with large electrodes and driven at very high frequencies are studied numerically utilizing a novel energy- and charge-conserving implicit fully electromagnetic particle-in-cell / Monte…
The results of analytical approximations and extensive calculations based on a path integral Monte Carlo (PIMC) scheme are presented. A new (direct) PIMC method allows for a correct determination of thermodynamic properties such as energy…
This work describes a new 1D hybrid approach for modeling atmospheric pressure discharges featuring complex chemistry. In this approach electrons are described fully kinetically using Particle-In-Cell/Monte-Carlo (PIC/MCC) scheme, whereas…
We describe here a model for inelastic collisions for electronic excitation and deexcitation processes in a general, multifluid plasma. The model is derived from kinetic theory, and applicable to any mixture and mass ratio. The principle of…
We present a lattice Monte Carlo algorithm based on the one originally proposed by Maggs and Rossetto for simulating electrostatic interactions in inhomogeneous dielectric media. The original algorithm is known to produce attractive…
We develop a dielectric matrix and analyze plasmon dispersion in strongly coupled charged-particle bilayers in the quantum domain. The formulation is based on the classical quasi-localized charge approximation (QLCA) and extends the QLCA…
We develop an all-electron path integral Monte Carlo (PIMC) method with free-particle nodes for warm dense matter and apply it to water and carbon plasmas. We thereby extend PIMC studies beyond hydrogen and helium to elements with core…
A real-time path integral Monte Carlo approach is developed to study the dynamics in a many-body quantum system until reaching a nonequilibrium stationary state. The approach is based on augmenting an exact reduced equation for the…
We present full quantum statistical energetics of some electron-light nuclei systems. This is accomplished with the path integral Monte Carlo method. The effects on energetics arising from the change in the nuclear mass are studied. The…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…