Related papers: Fault-tolerant simulation of the electronic struct…
The development of fault-tolerant quantum computers based on superconducting circuits faces critical challenges in qubit coherence, connectivity, and scalability. This review establishes metamaterials, artificial structures with on-demand…
Machine-learning models can be trained to predict the converged electron charge density of a density functional theory (DFT) calculation. In general, the value of the density at a given point in space is invariant under global translations…
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…
The method used earlier for analysis of correlated nanoscopic systems is extended to infinite (periodic) s-band like systems described by the Hubbard model and its extensions. The optimized single-particle wave functions contained in the…
It has been known that quantum error correction via concatenated codes can be done with exponentially small failure rate if the error rate for physical qubits is below a certain accuracy threshold. Other, unconcatenated codes with their own…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
The Bloch sphere representation is a geometric model for all possible quantum states of a two-level system that can be used to describe the time dynamics of a qubit. As explicit application, we consider the time dynamics of a particle in a…
We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…
This paper addresses uncertainty quantification (UQ) for problems where scalar (or low-dimensional vector) response quantities are insufficient and, instead, full-field (very high-dimensional) responses are of interest. To do so, an…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
We show how to directly and efficiently approximate arbitrary one-qubit unitaries, bypassing the Euler decomposition and the magnitude approximation problem, at the cost of one ancillary qubit. Our technique also applies to approximating…
The use of finite harmonic oscillator spaces in many-body calculations introduces both infrared (IR) and ultraviolet (UV) errors. The IR effects are well approximated by imposing a hard-wall boundary condition at a properly identified…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
Variational quantum algorithms are a promising hybrid framework for solving chemistry and physics problems with broad applicability to optimization as well. They are particularly well suited for noisy intermediate scale quantum (NISQ)…
We develop a differential-geometric framework for variational quantum circuits in which noisy single- and multi-qubit parameter spaces are modeled by weighted projective lines (WPLs). Starting from the pure-state Bloch sphere CP1, we show…
In this short review, I draw attention to new developments in the theory of fault tolerance in quantum computation that may give concrete direction to future work in the development of superconducting qubit systems. The basics of quantum…
Phonons play a crucial role in many properties of solid state systems, such as thermal and electrical conductivity, neutron scattering and associated effects or superconductivity. Hence, it is expected that topological phonons will also…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…
Quantum programs must be reliable to ensure trustworthy results, yet debugging them is notoriously challenging due to quantum-specific faults like gate misimplementations and hardware noise, as well as their inherently probabilistic nature.…