Related papers: Electronic band gaps from Quantum Monte Carlo meth…
Many-body perturbation theory methods, such as the $G_0W_0$ approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-dimensional…
Overlap between two neural quantum states can be computed through Monte Carlo sampling by evaluating the unnormalized probability amplitudes on a subset of basis configurations. Due to the presence of probability amplitude ratios in the…
We computed the Compton profile of solid and liquid lithium using quantum Monte Carlo (QMC) and compared with recent experimental measurements obtaining good agreement. Importantly, we find it crucial to account for proper core-valence…
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…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…
We study the accuracy of the divide-and-conquer method for electronic structure calculations. The analysis is conducted for a prototypical subdomain problem in the method. We prove that the pointwise difference between electron densities of…
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 present an approach to studying optical band gaps in real solids in which quantum Monte Carlo methods allow for the application of a rigorous variational principle to both ground and excited state wave functions. In tests that include…
The quasiparticle effective mass is a key quantity in the physics of electron gases, describing the renormalization of the electron mass due to electron-electron interactions. Two-dimensional electron gases are of fundamental importance in…
The combination of continuum Many-Body Quantum physics and Monte Carlo methods provide a powerful and well established approach to first principles calculations for large systems. Replacing the exact solution of the problem with a…
The origin of the pseudogap behavior, found in many high-$T_c$ superconductors, remains one of the greatest puzzles in condensed matter physics. One possible mechanism is fermionic incoherence, which near a quantum critical point allows…
We use a variational Monte Carlo algorithm to solve the electronic structure of two-dimensional semiconductor quantum dots in external magnetic field. We present accurate many-body wave functions for the system in various magnetic field…
Standard quantum amplitude estimation algorithms provide quadratic speedup to Monte-Carlo simulations but require a circuit depth that scales as inverse of the estimation error. In view of the shallow depth in near-term devices, the…
The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total…
Quantum Monte Carlo methods provide in principle an accurate treatment of the many-body problem of the ground and excited states of condensed systems. In practice, however, uncontrolled errors such as those arising from the fixed-node and…
\textit{Ab initio} quantum Monte Carlo (QMC) methods in principle allow for the calculation of exact properties of correlated many-electron systems, but are in general limited to the simulation of a finite number of electrons $N$ in…
We present real space quantum Monte Carlo (QMC) calculations of the scandate LaScO$_3$ that proved to be challenging for traditional electronic structure approaches due to strong correlation effects resulting in inaccurate band gaps from…
Quantum error mitigation (QEM) is a class of promising techniques for reducing the computational error of variational quantum algorithms. In general, the computational error reduction comes at the cost of a sampling overhead due to the…
Quantum mechanics for many-body systems may be reduced to the evaluation of integrals in 3N dimensions using Monte-Carlo, providing the Quantum Monte Carlo ab initio methods. Here we limit ourselves to expectation values for trial…