Related papers: Electronic band gaps from Quantum Monte Carlo meth…

We present a detailed method to simulating sensor distortions using a photon and electron Monte Carlo method. We use three dimensional electrostatic simulations to parameterize the perturbed electric field profile for non-ideal sensor…

Quantum Monte Carlo (QMC) methods are powerful approaches for solving electronic structure problems. Although they often provide high-accuracy solutions, the precision of most QMC methods is ultimately limited by a trial wave function that…

We present a numerical scheme to reconstruct a subset of the entanglement spectrum of quantum many body systems using quantum Monte Carlo. The approach builds on the replica trick to evaluate particle number resolved traces of the first n…

We consider charge fluctuations in a quantum dot coupled to an interacting one-dimensional electron liquid. We find the behavior of this system to be similar to the multichannel pseudogap Kondo model. By tuning the coupling between the dot…

We present an approach for ab initio many-body calculations of excited states in solids. Using auxiliary-field quantum Monte Carlo, we introduce an orthogonalization constraint to prevent collapse of the stochastic Slater determinants in…

In semi-classical transport, it has become common practice over the past few decades to use ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices. This method utilizes particles while still addressing…

An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…

We consider pseudogap effects for electrons interacting with gapless modes. We study both generic 1D semiconductors with acoustic phonons and incommensurate charge density waves. We calculate the subgap absorption as it can be observed by…

Finite-size (FS) effects are a major source of error in many-body (MB) electronic structure calculations of extended systems. A method is presented to correct for such errors. We show that MB FS effects can be effectively included in a…

While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at the singles and doubles level (EOM-CCSD) is hindered by severe…

Medium-scale quantum devices that integrate about hundreds of physical qubits are likely to be developed in the near future. However, such devices will lack the resources for realizing quantum fault tolerance. Therefore, the main challenge…

This paper proposes a method of quantum Monte Carlo integration that retains the full quadratic quantum advantage, without requiring any arithmetic or quantum phase estimation to be performed on the quantum computer. No previous proposal…

Estimating the eigenvalue or energy gap of a Hamiltonian H is vital for studying quantum many-body systems. Particularly, many of the problems in quantum chemistry, condensed matter physics, and nuclear physics investigate the energy gap…

Within Full Configuration Interaction Quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical…

We investigate the binding of single and quadruple hydrogen molecules on a positively charged Ca ion. By comparing with benchmark quantum Monte Carlo (QMC) calculations we demonstrate wide variability in other more approximate electronic…

In the last few years we have been developing a Monte Carlo simulation method to cope with systems of many electrons and ions in the Born-Oppenheimer (BO) approximation, the Coupled Electron-Ion Monte Carlo Method (CEIMC). Electronic…

In quantum computing, error mitigation is a method to improve the results of an error-prone quantum processor by post-processing them on a classical computer. In this work, we improve the General Error Mitigation (GEM) method for…

Studies aimed at understanding the global properties of the hyperpolarizabilities have focused on identifying universal properties when the hyperpolarizabilities are at the fundamental limit. These studies have taken two complimentary…

We present approximate methods for calculating the three-dimensional electric potentials of finite surface electrodes including gaps between electrodes, and estimate the effects of finite electrode thickness and an underlying dielectric…

Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…