Related papers: van der Waals Interactions Between Thin Metallic W…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are…
Moir\'e engineering in two-dimensional van der Waals bilayer crystals has emerged as a flexible platform for controlling strongly correlated electron systems. The competition between valleys for the band extremum energy position in the…
Van der Waals (vdW) heterobilayers formed by two-dimensional (2D) transition metal dichalcogenides (TMDCs) created a promising platform for various electronic and optical properties. ab initio band results indicate that the band offset of…
One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires, to few-atom atomic chains, these can all display unique electronic properties and great potential for next-generation…
Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Monte Carlo (QMC) with single-reference trial functions to…
Electronic energies are calculated for a Hubbard model on the $C_{60}$ molecule using projector quantum Monte Carlo (QMC). Calculations are performed to accuracy high enough to determine the pair binding energy for two electrons added to…
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…
The magnitude of finite-size effects and Coulomb interactions in quantum Monte Carlo simulations of van der Waals interactions between weakly bonded benzene molecules are investigated. To that extent, two trial wave functions of the…
We calculate potential curves for transition metal dimers using Monte Carlo configuration interaction (MCCI). These results, and their associated spectroscopic values, are compared with experimental and computational studies. The…
The ab-initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of electronic correlation. Recently, it has been shown that the choice of the density functional has a large effect on the predicted location of both…
The structure factor and correlation energy of a quantum wire of thickness $b\ll a_B$ are studied in random phase approximation and for the less investigated region $r_s<1$. Using the single-loop approximation, analytical expressions of the…
Fermi liquid theory is the basic paradigm within which we understand the normal behavior of interacting electron systems, but quantitative values for the parameters that occur in this theory are currently unknown in many important cases.…
By using stochastic ensembles of walkers in physical and in one-body Hilbert spaces the recently proposed time-dependent quantum Monte Carlo (TDQMC) method offers the unique capability to calculate one-body density matrices at fully…
It has become increasingly feasible to use quantum Monte Carlo (QMC) methods to study correlated fermion systems for realistic Hamiltonians. We give a summary of these techniques targeted at researchers in the field of correlated electrons,…
We calculate the ground-state energy, pair correlation function, static structure factor, and momentum density of the one-dimensional electron fluid at high density using variational quantum Monte Carlo simulation. For an infinitely thin…
Quantum Monte Carlo calculations of the first-row atoms Li-Ne and their singly-positively-charged ions are reported. Multi-determinant-Jastrow-backflow trial wave functions are used which recover more than 98% of the correlation energy at…
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have…
The quark-meson coupling (QMC) model, which has been successfully used to describe the properties of both infinite nuclear matter and finite nuclei, is applied to a systematic study of $\Lambda, \Sigma$ and $\Xi$ hypernuclei. Assumptions…
We employ a large-scale, unbiased constrained-path quantum Monte Carlo method to systematically simulate the effective two-orbital Hubbard model for twisted bilayer graphene in order to gain deeper insight into the relationship between…