Related papers: Double-slit interference with charged particles. D…
We report a study of the electronic dissociation energy of the water dimer using quantum Monte Carlo (QMC) techniques. We have performed variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) calculations of the…
This work generalizes the discrete implicit Monte-Carlo (DIMC) method for modeling the radiative transfer equation from a gray treatment to an frequency-dependent one. The classic implicit Monte-Carlo (IMC) algorithm, that has been used for…
In the quantum degenerate regime, atoms and molecules can occupy a single quantum state, forming coherent matter waves. Here reactions are described by nonlinear mixing of the matter waves, giving rise to quantum many-body chemistry, where…
The time-frequency integrals and the two-dimensional stationary phase method are applied to study the electromagnetic waves radiated by moving modulated sources in dispersive media. We show that such unified approach leads to explicit…
An $\mathit{ab\ initio}$ theory is devised for the quantum dynamics of molecules undergoing (multiple) ionization in ultrafast and intense light. Specifically, the intertwined problem of photoionization, radiative, and electronic…
This paper presents an observational analysis of the Delayed-Choice Quantum Eraser experiment through the framework of quantum mechanics. The Delayed-Choice Quantum Eraser, a variation of the classic double-slit experiment, demonstrates the…
The loss of contrast in double-slit electron-diffraction due to dephasing and decoherence processes is studied. It is shown that the spatial correlation function of diffraction patterns can be used to distinguish between dephasing and…
The Kinetic Monte Carlo (KMC) method has become an important tool for examination of phenomena like surface diffusion and thin film growth because of its ability to carry out simulations for time scales that are relevant to experiments. But…
To better understand the capture process by a nanopore, we introduce an efficient Kinetic Monte Carlo (KMC) algorithm that can simulate long times and large system sizes by mapping the dynamic of a point-like particle in a 3D spherically…
We present a unified theory of the variational Monte Carlo (VMC) and determinant quantum Monte Carlo (DQMC) methods using a novel density matrix formulation of VMC. We introduce an efficient algorithm for VMC to compute correlation…
The study of the response of magnetic nanoparticles (MNP) assemblies to an external alternating magnetic field is of great interest for applications such as hyperthermia. The key quantity here is the complex susceptibility and its behavior…
We analyze the accuracy and sample complexity of variational Monte Carlo approaches to simulate the dynamics of many-body quantum systems classically. By systematically studying the relevant stochastic estimators, we are able to: (i) prove…
By including elements of the density matrix formalism, the semiclassical ensemble Monte Carlo method for carrier transport is extended to incorporate incoherent tunneling, known to play an important role in quantum cascade lasers (QCLs). In…
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties…
In this paper, contrast-independent partially explicit time discretization for wave equations in heterogeneous high-contrast media via mass lumping is concerned. By employing a mass lumping scheme to diagonalize the mass matrix, the matrix…
We have used diffusion Monte Carlo (DMC) simulations to calculate the energy barrier for H$_2$ dissociation on the Mg(0001) surface. The calculations employ pseudopotentials and systematically improvable B-spline basis sets to expand the…
Diffusion Monte Carlo (DMC) simulations for fermions are becoming the standard to provide high quality reference data in systems that are too large to be investigated via quantum chemical approaches. DMC with the fixed-node approximation…
We present developments in the calculation of reduced density matrices (RDMs) in the full configuration interaction quantum Monte Carlo (FCIQMC) method. An efficient scheme is described to allow storage of RDMs across distributed memory,…
Quantum Monte Carlo approaches such as the diffusion Monte Carlo (DMC) method are among the most accurate many-body methods for extended systems. Their scaling makes them well suited for defect calculations in solids. We review the various…
The search for two-dimensional (2D) magnetic materials has attracted a great deal of attention because of the experimental synthesis of 2D CrI$_3$, which has a measured Curie temperature of 45 K. Often times, these monolayers have a higher…