相关论文: The Coupled Electron-Ion Monte Carlo Method
We use variational quantum Monte Carlo to calculate the density-functional exchange-correlation hole n_{xc}, the exchange-correlation energy density e_{xc}, and the total exchange-correlation energy E_{xc}, of several electron gas systems…
We make a comparison between the energy levels of the hydrogen atom, calculated by using standard methods, and that by using a modified Coulomb potential due to the interaction between the magnetic moments of the proton and electron. In…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
We describe a simple scheme to perform phonon calculations with quantum Monte Carlo (QMC) methods, and demonstrate it on metallic hydrogen. Because of the energy and length scales of metallic hydrogen, and the statistical noise inherent to…
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…
We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…
We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state…
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…
We have studied the spin-polarized three-dimensional homogeneous electron gas using the diffusion quantum Monte Carlo method, with trial wave functions including backflow and three-body correlations in the Jastrow factor, and we have used…
Electric field dynamics at a positive ion imbedded in an electron gas is considered using a semiclassical description. The dependence of the field autocorrelation function on charge number is studied for strong ion-electron coupling via MD…
In these lectures we describe the use of Monte Carlo simulations in understanding the role of tunneling events, instantons, in a quantum mechanical toy model. We study, in particular, a variety of methods that have been used in the QCD…
We introduce a novel many body method which combines two powerful many body techniques, viz., quantum Monte Carlo and coupled cluster theory. Coupled cluster wave functions are introduced as importance functions in a Monte Carlo method…
The Monte Carlo implementation of different approaches for diffractive scattering in $e - p$ collisions (resolved $\PO$, pQCD, soft color interactions) is described, with emphasis on the construction of the hadronic final state. Simple…
Quantum Monte Carlo methods are used to calculate various ground state properties of charged bosons in two dimensions, throughout the whole density range where the fluid phase is stable. Wigner crystallization is predicted at $r_s\simeq…
We introduce a novel time-homogeneous Markov embedding of a class of time inhomogeneous Markov chains widely used in the context of Monte Carlo sampling algorithms which allows us to answer one of the most basic, yet hard, question about…
A Classical Trajectory Monte Carlo (CTMC) simulation has been made of processes of charge exchange and ionization between an hydrogen atom and fully stripped ions embedded in very strong static electric fields ($O(10^{10}$ V/m$)$), which…
The present letter describes an atomic scale investigation of a chemical reaction for selective hydrogen production. This clean fuel is a sustainable energy source. Because electron transfer is the key to such reactions, accurate methods…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
We present an overview of the scientific opportunities that would be offered by a high-energy electron-ion collider. We discuss the relevant physics of polarized and unpolarized electron-proton collisions and of electron-nucleus collisions.…
The author suggests an approach based on the separation of total energy of multielectron systems into the semi-classical Coulomb part and the non-classical additional part. This approach allows on the one hand to simplify calculations and…