Related papers: Electronic band gaps from Quantum Monte Carlo meth…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
Describing correlated electron systems near phase transitions has been a major challenge in computational condensed-matter physics. In this paper, we apply highly accurate fixed node quantum Monte Carlo techniques, which directly work with…
We describe a practical approach for accessing the logical failure rates of quantum error-correcting (QEC) circuits under low physical (component) failure rate regimes. Standard Monte Carlo is often the de facto approach for studying 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…
Variational quantum Monte Carlo calculations are reported for the bulk GaAs semiconductor in order to present values for the ground-state energy, the lattice constant, the bulk modulus, and some derived properties. The statistical accuracy…
We study a two-dimensional model of an isolated narrow topological band at partial filling with local attractive interactions. Numerically exact quantum Monte Carlo calculations show that the ground state is a superconductor with a critical…
In two dimensions there is a direct superconductor-to-insulator quantum phase transition driven by increasing disorder. We elucidate, using a combination of inhomogeneous mean field theory and quantum Monte Carlo techniques, the nature of…
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to…
We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…
Computational codes based on the Diffusion Monte Carlo method can be used to determine the quantum state of two-electron systems confined by external potentials of various nature and geometry. In this work, we show how the application of…
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…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
One of the most promising applications of ultracold gases in optical lattices is the possibility to use them as quantum emulators of more complex condensed matter systems. We provide benchmark calculations, based on exact quantum Monte…
We take advantage of recent improvements in the grand canonical Hybrid Monte Carlo algorithm, to perform a precision study of the single-particle gap in the hexagonal Hubbard model, with on-site electron-electron interactions. After…
Monte Carlo simulations and an analytical approach within the framework of a semiclassical model are presented which permit the determination of Coulomb blockade and single electron charging effects for multiple tunnel junctions coupled in…
We study the adsorption of primitive model electrolytes into a layered slit system using grand canonical Monte Carlo simulations. The slit system contains a series of charged membranes. The ions are forbidden from the membranes, while they…
While the Quasi-Monte Carlo method of numerical integration achieves smaller integration error than standard Monte Carlo, its use in particle physics phenomenology has been hindered by the abscence of a reliable way to estimate that error.…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…
A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…
Semiconductor artificial graphene nanostructures where Hubbard model parameter $U/t$ can be of the order of 100, provide a highly controllable platform to study strongly correlated quantum many-particle phases. We use accurate variational…