Related papers: Adaptive QM/MM Coupling for Crystalline Defects
Fault-tolerant quantum computing will require accurate estimates of the resource overhead, but standard metrics such as gate fidelity and diamond distance have been shown to be poor predictors of logical performance. We present a scalable…
Numerical simulations of crystal defects are necessarily restricted to finite computational domains, supplying artificial boundary conditions that emulate the effect of embedding the defect in an effectively infinite crystalline…
In this paper, we develop the residual based a posteriori error estimates and the corresponding adaptive mesh refinement algorithm for atomistic/continuum (a/c) coupling with finite range interactions in two dimensions. We have…
The implementation and validation of the adaptive buffered force QM/MM method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM functionality in each code, extending it to allow for…
The breakthrough of quantum error correction brought with it the picture of quantum information as a sort of combination of two complementary types of classical information, "amplitude" and "phase". Here I show how this intuition can be…
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation…
The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site…
We consider an interface problem often arising in transport problems: a coupled system of partial differential equations with one (elliptic) transport equation on a bounded domain and one equation (in this case the Laplace problem) on the…
Quantum Monte Carlo approaches such as the diffusion Monte Carlo (DMC) method are among the most accurate many-body methods for extended systems. Their scaling makes them well suited for defect calculations in solids. We review the various…
Quantum annealing is a promising technique which leverages quantum mechanics to solve hard optimization problems. Considerable progress has been made in the development of a physical quantum annealer, motivating the study of methods to…
We describe a scheme for quantum error correction that employs feedback and weak measurement rather than the standard tools of projective measurement and fast controlled unitary gates. The advantage of this scheme over previous protocols…
Adaptive finite element methods are a powerful tool to obtain numerical simulation results in a reasonable time. Due to complex chemical and mechanical couplings in lithium-ion batteries, numerical simulations are very helpful to…
Quantum Mechanics/Molecular Mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is in the investigation of reaction mechanisms in condensed-phase and…
We investigate the applicability of Quasi-Monte Carlo methods to Euclidean lattice systems for quantum mechanics in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable…
We consider a mixed variational formulation recently proposed for the coupling of the Brinkman--Forchheimer and Darcy equations and develop the first reliable and efficient residual-based a posteriori error estimator for the 2D version of…
We present a formalism for cold and ultracold atom-diatom chemical reactions that combines a quantum close-coupling method at short-range with quantum defect theory at long-range. The method yields full state-to-state rovibrationally…
Recent experimental breakthroughs have signalled the imminent arrival of the early fault-tolerant era. However, for a considerable period in the foreseeable future, relying solely on quantum error correction for full error suppression will…
In this work, we derive a reliable and efficient residual-typed error estimator for the finite element approximation of a 2d cathodic protection problem governed by a steady-state diffusion equation with a nonlinear boundary condition. We…
Microfluidic devices offer numerous advantages in medical applications, including the capture of single cells in microwell-based platforms for genomic analysis. As the cost of sequencing decreases, the demand for high-throughput single-cell…
The accurate estimation of quantum observables is a critical task in science. With progress on the hardware, measuring a quantum system will become increasingly demanding, particularly for variational protocols that require extensive…