Related papers: Quantum Monte Carlo, Density Functional Theory, an…
It is well-known experimentally that the positively-charged muon and the muonium atom may bind to molecules and solids, and through muon$'$s magnetic interaction with unpaired electrons, valuable information on the local environment…
Density functional theory (DFT) is widely used in surface science, but gives poor accuracy for oxide surface processes, while high-level quantum chemistry methods are hard to apply without losing basis-set quality. We argue that quantum…
We propose and benchmark a Gross-Pitaevskii-like equation for two-component Bose mixtures with competing interactions in 1D. Our approach follows the density-functional theory with the energy functional based on the exact Quantum Monte…
From the very first multimessenger event of GW170817, clean robust constraints can be obtained for the tidal deformabilities of the two stars involved in the merger, which provides us unique opportunity to study the equation of states…
A new table of the nuclear equation of state (EOS) based on realistic nuclear potentials is constructed for core-collapse supernova numerical simulations. Adopting the EOS of uniform nuclear matter constructed by two of the present authors…
We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3 and La2O3. The aim of our calculations is to systematically…
In a quasi-particle model of QCD matter at finite temperature with thermal masses for quarks and gluons from hard thermal loops, the equation of state (EOS) can be described by an effective temperature dependence of the strong coupling…
The recently developed auxiliary field diffusion Monte Carlo method is applied to compute the equation of state and the compressibility of neutron matter. By combining diffusion Monte Carlo for the spatial degrees of freedom and auxiliary…
A new scheme for testing the nuclear matter (NM) equation of state (EoS) at high densities using constraints from compact star (CS) phenomenology is applied to neutron stars with a core of deconfined quark matter (QM). An acceptable EoS…
Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…
It is anticipated that the gravitational radiation detected in future gravitational wave (GW) detectors from binary neutron star (NS) mergers can probe the high-density equation of state (EOS). We perform the first simulations of binary NS…
We present a quantum Monte Carlo based density functional to describe droplet formation and supersolidity in dipolar systems. The usual Lee-Huang-Yang term, accounting for quantum correlations in the conventional extended Gross-Pitaievskii…
DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains unclear how the consideration of van der Waals (vdW)…
In the last few years we have been developing a Monte Carlo simulation method to cope with systems of many electrons and ions in the Born-Oppenheimer (BO) approximation, the Coupled Electron-Ion Monte Carlo Method (CEIMC). Electronic…
In [Phys. Rev. B 107, 094433 (2023)], Deng et al. have proposed an electron-muon correlation functional within the context of the two-component density functional theory (TC-DFT) for crystals/molecules containing positively charged muons.…
We perform large-scale Quantum Monte Carlo (QMC) simulations for strongly interacting bosons in a 2D optical lattice trap, and confirm an excellent agreement with the benchmarking in-situ density measurements by the Chicago group [1]. We…
Wide range equation of state (EOS) for liquid hydrogen is ultimately built by combining two kinds of density functional theory (DFT) molecular dynamics simulations, namely, first-principles molecular dynamics simulations and orbital-free…
Variational and diffusion quantum Monte Carlo (VMC and DMC) calculations of the properties of the zero-temperature fermionic gas at unitarity are reported. The ratio of the energy of the interacting to the non-interacting gas for a system…
This thesis investigates the impact of dark matter on neutron star properties, focusing on mass, radius, and tidal deformability. Using two-fluid and single-fluid models, dark matter is incorporated into the equation of state (EOS) via a…
A Pearson Effective Potential model for including quantization effects in the simulation of nanoscale nMOSFETs has been developed. This model, based on a realistic description of the function representing the non zero-size of the electron…