Related papers: Discretization error cancellation in electronic st…
Numerical simulations of physical systems exhibit discrepancies arising from unmodeled physics and idealizations, as well as numerical approximation errors stemming from discretization and solver tolerances. This article reviews techniques…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
We adapt the robust phase estimation algorithm to the evaluation of energy differences between two eigenstates using a quantum computer. This approach does not require controlled unitaries between auxiliary and system registers or even a…
A fundamental challenge for quantum information processing is reducing the impact of environmentally-induced errors. Quantum error detection (QED) provides one approach to handling such errors, in which errors are rejected when they are…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…
Quantum error correcting codes protect quantum information, allowing for large quantum computations provided that physical error rates are sufficiently low. We combine post-selection with surface code error correction through the use of a…
The solution of large systems of nonlinear differential equations is needed for many applications in science and engineering. In this study, we present three main improvements to existing quantum algorithms based on the Carleman…
In this article, we consider a one-dimensional Timoshenko system subject to different types of dissipation (linear and nonlinear dampings). Based on a combination between the finite element and the finite difference methods, we design a…
On noisy intermediate-scale quantum (NISQ) devices, expectation values of many observables are obtained through sampling-based approximations to trace-like quantities. A central limitation of this approach is destructive cancellation under…
Accurately modeling bending energy in morphogenetic simulations is crucial, especially when dealing with anisotropic meshes where remeshing is infeasible due to the biologically meaningful entities of vertex positions (e.g., cells). This…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
We derive a reduced-order state estimator for discrete-time infinite dimensional linear systems with finite dimensional Gaussian input and output noise. This state estimator is the optimal one-step estimate that takes values in a fixed…
Data discretization, also known as binning, is a frequently used technique in computer science, statistics, and their applications to biological data analysis. We present a new method for the discretization of real-valued data into a finite…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
Quantum chemistry simulations of some industrially relevant molecules are reported, employing variational quantum algorithms for near-term quantum devices. The energies and dipole moments are calculated along the dissociation curves for…
In this work, we introduce a technique for reducing the length of a quantum stabilizer code, and we call this deflation of the code. Deflation can be seen as a generalization of the well-known puncturing and shortening techniques in cases…
Predicting crystal nucleation is among the most significant long--standing challenges in condensed matter. In the system most studied (hard sphere colloids), the comparison between experiments performed using static light scattering and…
We present a robust discretization of the Ericksen model of liquid crystals with variable degree of orientation coupled with colloidal effects and electric fields. The total energy consists of the Ericksen energy, a weak anchoring (or…
Quantum error mitigation has been proposed as a means to combat unwanted and unavoidable errors in near-term quantum computing without the heavy resource overheads required by fault tolerant schemes. Recently, error mitigation has been…