Related papers: Trial wave functions for High-Pressure Metallic Hy…
We investigate Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions. Several variants of the basic techniques are studied, including limiting the variations in the weighting factors which arise in…
Wave-function Monte Carlo methods are an important tool for simulating quantum systems, but the standard method cannot be used to simulate decoherence in continuously measured systems. Here we present a new Monte Carlo method for such…
The macroscopic quantizations of matter into macro-atoms and radiant and thermal energies into r- and k-energy packets initiated in Paper I is completed with the definition of transition probabilities governing energy flows to and from the…
A survey of atomic binding energies used by general purpose Monte Carlo systems is reported. Various compilations of these parameters have been evaluated; their accuracy is estimated with respect to experimental data. Their effects on…
We present in detail the recently developed multi-configurational symmetrized projector quantum Monte Carlo (MSPQMC) method for excited states of the Hubbard model. We describe the implementation of the Monte Carlo method for a…
The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…
Several properties of trapped hard sphere bosons are evaluated using variational Monte Carlo techniques. A trial wave function composed of a renormalized single particle Gaussian and a hard sphere Jastrow function for pair correlations is…
A wide survey has been performed, concerning atomic binding energies and ionization energies used by well- known general purpose Monte Carlo codes and a few specialized electromagnetic models for track structure simulation. Validation…
Plasma simulations are powerful tools for understanding fundamental plasma science phenomena and for process optimization in applications. To ensure their quantitative accuracy, they must be validated against experiments. In this work, such…
An algorithm is proposed to optimize quantum Monte Carlo (QMC) wave functions based on New ton's method and analytical computation of the first and second derivatives of the variati onal energy. This direct application of the variational…
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
We use the Monte Carlo method to study the two types of devices used in the technique of single electron spectroscopy and get the C-V curve and I-V curve of them. The results compare well to approximate analytical expressions. Furthermore,…
Many strongly correlated states, such as those arising in the fractional quantum Hall effect and spin liquids, are described by wave functions obtained by dividing particles into multiple clusters, constructing a readily evaluable wave…
The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches. It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values. The key…
A low pressure discharge sustained in molecular hydrogen with help of the electron cyclotron resonance heating at a frequency of 2.45 GHz is simulated using a fully electromagnetic implicit charge- and energy-conserving…
The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…
We present results and discuss methods for computing the melting temperature of dense molecular hydrogen using a machine learned model trained on quantum Monte Carlo data. In this newly trained model, we emphasize the importance of accurate…
A classical description of electron emission differential ionization cross sections for highly-charged high-velocity ions ($\sim$ 10 a.u.) impinging on water molecules is presented. We investigate the validity of the classical statistical…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
The correlation energy of the homogeneous three-dimensional interacting electron gas is calculated using the variational and fixed-node diffusion Monte Carlo methods, with trial functions that include backflow and three-body correlations.…