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We present a comprehensive error analysis of two prototypical atomistic-to-continuum coupling methods of blending type: the energy-based and the force-based quasicontinuum methods. Our results are valid in two and three dimensions, for…
The self-healing diffusion Monte Carlo algorithm (SHDMC) [Phys. Rev. B {\bf 79}, 195117 (2009), {\it ibid.} {\bf 80}, 125110 (2009)] is shown to be an accurate and robust method for calculating the ground state of atoms and molecules. By…
We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5-90 GPa pressures using Quantum Monte Carlo methods and Many-Body Perturbation Theory. In this range, the system changes from a…
Hydrogen single-particle dynamics in solid LiH at T=20 K has been studied through the incoherent inelastic neutron scattering technique. A careful analysis of the scattering data has allowed for the determination of a reliable…
Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…
The exact quantum state evolution of a fermionic gas with binary interactions is obtained as the stochastic average of BCS-state trajectories. We find the most general Ito stochastic equations which reproduce exactly the dynamics of the…
A Monte Carlo method is presented to evaluate quantum states with many particles moving in the continuum. The scattering state is generated at each time by a Monte Carlo random sampling algorithm. The same calculation are repeated until the…
In this work, we refine the Bohr model of the hydrogen atom by describing the motion of the electron through a single real-valued stochastic process, effectively realizing Brownian motion under the Born rule. Our approach derives the…
We present an axisymmetric lattice Boltzmann model based on the Kupershtokh et al. multiphase model that is capable of solving liquid-gas density ratios up to $10^3$. Appropriate source terms are added to the lattice Boltzmann evolution…
The stability of high-pressure phases of hydrogen remains a central question in condensed matter physics, where both experimental observations and theoretical predictions are highly sensitive to methodological choices. Here, we revisit the…
A model for studying atomtronic devices and circuits based on finite temperature Bose-condensed gases is presented. The approach involves numerically solving equations of motion for atomic populations and coherences, derived using the…
A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…
This paper presents a fortran program to solve diverse few-body problems with the stochastic variational method. Depending on the available computational resources the program is applicable for $N=2-3-4-5-6-...$-body systems with $L=0$…
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…
We present a lattice-based numerical method to describe the non equilibrium behavior of a simple fluid under non-uniform spatial conditions. The evolution equation for the one-particle phase-space distribution function is derived starting…
We present a quantum Monte Carlo study of the hydrogen-benzene system where binding is very weak. We demonstrate that the binding is well described at both variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) levels by a Jastrow…
In this work we investigate implications of the quantum nature of bcc $^{4}$% He. We show that it is a unique solid phase with both a lattice structure and an Off-Diagonal Long Range Order of coherently oscillating local electric dipole…
Bosonic systems, such as photons and ultracold atoms, have played a central role in demonstrating quantum-enhanced sensing. Quantum entanglement, through squeezed and GHZ states, enables sensing beyond classical limits. However, such a…
We show how to generalize the Lattice Switch Monte Carlo method to calculate the phase diagram of a binary system. A global coordinate transformation is combined with a modification of particle diameters, enabling the multi-component system…
The present study concerns the numerical homogenization of second order hyperbolic equations in non-divergence form, where the model problem includes a rapidly oscillating coefficient function. These small scales influence the large scale…