Related papers: Linear scaling electronic structure calculations a…
The present paper gives a review of our recent progress and latest results for novel linear-algebraic algorithms and its application to large-scale quantum material simulations or electronic structure calculations. The algorithms are…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
For dynamical systems that can be modelled as asymptotically stable linear systems forced by Gaussian noise, this paper develops methods to infer or estimate their modes from observations in real time. The modes can be real or complex. For…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
We study lattice formulations of the two-dimensional N=2 Wess-Zumino model with a cubic superpotential. Discretizations with and without lattice supersymmetries are compared. We observe that the "Nicolai improvement" introduces new problems…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
Linear mechanical oscillators have been applied to measure very small forces, mostly with the help of noise suppression. In contrast, adding noise to non-linear oscillators can improve the measurement conditions. Here, this effect of…
This paper introduces an innovative approach for representing Gaussian fermionic states, pivotal in quantum spin systems and fermionic models, within a range of alternative quantum bases. We focus on transitioning these states from the…
Based on the physics of stochastic processes we present a new approach for structural health monitoring. We show that the new method allows for an in-situ analysis of the elastic features of a mechanical structure even for realistic…
We review the numerical analysis' understanding of Krylov subspace methods for solving (non-hermitian) systems of equations and discuss its implications for lattice gauge theory computations using the example of the Wilson fermion matrix.…
The use of statistical methods for the description of complex quantum systems was primarily motivated by the failure of a line-by-line interpretation of atomic spectra. Such methods reveal regularities and trends in the distributions of…
We use a recent scaling analysis of the quasielastic electron scattering data from $^{12}$C to predict the quasielastic charge-changing neutrino scattering cross sections within an uncertainty band. We use a scaling function extracted from…
The micromechanics of a variety of systems experiencing a structural arrest due to their high density could be unified by a thermodynamic framework governing their approach to 'jammed' configurations. The mechanism of supporting an applied…
A particle-in-cell algorithm is derived with a canonical Poisson structure in the formalism of finite element exterior calculus. The resulting method belongs to the class of gauge-compatible splitting algorithms, which exactly preserve…
Quantum computing holds great promise to accelerate scientific computations in fluid dynamics and other classical physical systems. While various quantum algorithms have been proposed for linear flows, developing quantum algorithms for…
Atomic-scale mapping of the chemical elements in materials is now possible using aberration-corrected electron microscopes but delocalization and multiple scattering can confound image interpretation. Here we report atomic-resolution…
The simulation of large nonlinear dynamical systems, including systems generated by discretization of hyperbolic partial differential equations, can be computationally demanding. Such systems are important in both fluid and kinetic…
This paper demonstrates how new principles of compressed sensing, namely asymptotic incoherence, asymptotic sparsity and multilevel sampling, can be utilised to better understand underlying phenomena in practical compressed sensing and…
The phase-space description of bosonic quantum systems has numerous applications in such fields as quantum optics, trapped ultracold atoms, and transport phenomena. Extension of this description to the case of fermionic systems leads to…
Estimating the state of a dynamical system from partial and noisy observations is a ubiquitous problem in a large number of applications, such as probabilistic weather forecasting and prediction of epidemics. Particle filters are a widely…