Related papers: Electronic band gaps from Quantum Monte Carlo meth…
We study the electron-electron interaction effects on topological phase transitions by the ab-initio quantum Monte Carlo simulation. We analyze two-dimensional class A topological insulators and three-dimensional Weyl semimetals with the…
Deep learning has deeply changed the paradigms of many research fields. At the heart of chemical and physical sciences is the accurate ab initio calculation of many-body wavefunction, which has become one of the most notable examples to…
Diffusion Monte Carlo (DMC) is being recognized as a higher-accuracy, albeit more computationally expensive, alternative to Density Functional Theory (DFT) for energy predictions of catalytic systems. A major computational bottleneck in the…
Understanding fault-tolerant properties of quantum circuits is important for the design of large-scale quantum information processors. In particular, simulating properties of encoded circuits is a crucial tool for investigating the…
We derive the quantum trajectory or stochastic (conditional) master equation for a single superconducting Cooper-pair box (SCB) charge qubit measured by a single-electron transistor (SET) detector. This stochastic master equation describes…
We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular…
We derive an automatic procedure for generating a set of highly localized, non-orthogonal orbitals for linear scaling quantum Monte Carlo calculations. We demonstrate the advantage of these orbitals in calculations of the total energy of…
The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method for correlated many-electron systems, which is being increasingly applied in lattice models, atoms, molecules, and solids. Here we introduce the theory and…
This paper presents a new technique for providing the analysis and comparison of wiretap codes in the small blocklength regime over the binary erasure wiretap channel. A major result is the development of Monte Carlo strategies for…
In this paper we present the impact of classical electronics constraints on a solid-state quantum dot logical qubit architecture. Constraints due to routing density, bandwidth allocation, signal timing, and thermally aware placement of…
We use elementary variational arguments to prove, and improve on, gap estimates which arise in simulating quantum circuits by adiabatic evolution.
The major resolution-limiting factor in cryoelectron microscopy of unstained biological specimens is radiation damage by the very electrons that are used to probe the specimen structure. To address this problem, an electron microscopy…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
One bottleneck of quantum Monte Carlo (QMC) simulation of strongly correlated electron systems lies at the scaling relation of computational complexity with respect to the system sizes. For generic lattice models of interacting fermions,…
Path-Integral-Monte-Carlo simulation has been used to calculate the properties of a two-dimensional (2D) interacting Bose system. The bosons interact with hard-core potentials and are confined to a harmonic trap. Results for the density…
We study weak localization effects in the ballistic regime as induced by man-made scatterers. Specular reflection of the electrons off these scatterers results into backscattered trajectories which interfere with their time-reversed path…
We present an experimental demonstration of boson sampling as a hardware accelerator for Monte Carlo integration. Our approach leverages importance sampling to factorize an integrand into a distribution that can be sampled using quantum…
Variational Monte Carlo is a many-body numerical method that scales well with system size. It has been extended to study the Green function only recently by Charlebois and Imada (2020). Here we generalize the approach to systems with open…
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…