Related papers: Neutral band gap of carbon by quantum Monte Carlo …
We develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical Quantum Monte Carlo simulations. We discuss the origin of the bias introduced by supercell calculations of finite size…
Certain point defects in solids can efficiently be used as qubits for applications in quantum technology. They have spin states that are initializable, readable, robust, and can be manipulated optically. New theoretical methods are needed…
We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on the accuracy and systematic biases that affect the electronic structure characteristics. The results show that 64 and 216 atom supercells provide an…
We review the use of continuum quantum Monte Carlo (QMC) methods for the calculation of energy gaps from first principles, and present a broad set of excited-state calculations carried out with the variational and fixed-node diffusion QMC…
Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation of excited-state energies. Here, we show that, within a…
We calculate the ground-state properties of unpolarized two-component Fermi gas by the diffusion quantum Monte Carlo (DMC) methods. Using an extrapolation to the zero effective range of the attractive two-particle interaction, we find…
We computed ground-state energies of calcium isotopes from 42Ca to 48Ca by means of the Auxiliary Field Diffusion Monte Carlo (AFDMC) method. Calculations were performed by replacing the 40Ca core with a mean-field self consistent potential…
Nowadays, there is pressing demand for sustainable energy sources, or clean and 'green' fuel and hydrogen is a perfect candidate. It can be made by dissociating methane with the energy input compensated by metal-hydrogen bond formation.…
We apply quantum continuum mechanics to the calculation of the excitation spectrum of a coupled electron-hole bilayer. The theory expresses excitation energies in terms of ground-state intra- and inter-layer pair correlation functions,…
We use variational quantum Monte Carlo to calculate the density-functional exchange-correlation hole n_{xc}, the exchange-correlation energy density e_{xc}, and the total exchange-correlation energy E_{xc}, of several electron gas systems…
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…
Quantum Monte Carlo methods are used to calculate various ground state properties of charged bosons in two dimensions, throughout the whole density range where the fluid phase is stable. Wigner crystallization is predicted at $r_s\simeq…
We show how lattice Quantum Monte Carlo simulations can be used to calculate electronic properties of carbon nanotubes in the presence of strong electron-electron correlations. We employ the path integral formalism and use methods developed…
The band structure of silicon is calculated at the Gamma, X, and L wave vectors using diffusion quantum Monte Carlo methods. Excited states are formed by promoting an electron from the valence band into the conduction band. We obtain good…
Recent systematic measurements of the quantum well width dependence of the excitation gaps of fractional quantum Hall states in high mobility samples [Villegas Rosales {\it et al.}, Phys. Rev. Lett. {\bf 127}, 056801 (2021)] open the…
We report diffusion quantum Monte Carlo (DMC) and many-body $GW$ calculations of the electronic band gaps of monolayer and bulk hexagonal boron nitride (hBN). We find the monolayer band gap to be indirect. $GW$ predicts much smaller…
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…
We use the dynamical structure factors of the quantum Hall states at $\nu=1/3$ and $\nu=1/2$ in the lowest Landau level to study their excitation spectrum. Using the density matrix renormalization group in combination with the…
We study the gap closure with pressure of crystalline molecular hydrogen. The gaps are obtained from grand-canonical Quantum Monte Carlo methods properly extended to quantum and thermal crystals, simulated by Coupled Electron Ion Monte…
In quantum many-body systems with a U(1) symmetry, such as the particle number conservation and the axial spin conservation, there are two distinct types of excitations: charge-neutral excitations and charged excitations. The energy gaps of…