Related papers: Fault-tolerant simulation of the electronic struct…
We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code. Space partitioning is needed in the situation…
Quantum mechanical calculations require the repeated solution of a Schr\"odinger equation for the wavefunctions of the system. Recent work has shown that enriched finite element methods significantly reduce the degrees of freedom required…
Noise on quantum devices is much more complex than it is commonly given credit. Far from usual models of decoherence, nearly all quantum devices are plagued both by a continuum of environments and temporal instabilities. These induce noisy…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
Bulk acoustic resonators support robust, long-lived mechanical modes, capable of coupling to various quantum systems. In separate works, such devices have achieved strong coupling to both superconducting qubits, via piezoelectricity, and…
Ultra-wideband (UWB) is gaining popularity with devices like AirTags for precise home item localization but faces significant challenges when scaled to large environments like seaports. The main challenges are calibration and localization…
We present an alternative GPU acceleration for plane waves pseudopotentials electronic structure codes designed for systems that have small unit cells but require a large number of k points to sample the Brillouin zone as happens, for…
We consider the problem of implementing mutually unbiased bases (MUB) for a polarization qubit with only one wave plate, the minimum number of wave plates. We show that one wave plate is sufficient to realize two MUB as long as its phase…
Understanding the impact of small quantum gate perturbations, which are common in quantum digital devices but absent in classical computers, is crucial for identifying potential advantages in quantum machine learning. While these…
We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…
A quantum computer will use the properties of quantum physics to solve certain computational problems much faster than otherwise possible. One promising potential implementation is to use superconducting quantum bits in the circuit quantum…
As quantum computing hardware steadily increases in qubit count and quality, one important question is how to allocate these resources to mitigate the effects of hardware noise. In a transitional era between noisy small-scale and fully…
The atomistic-to-continuum (a/c) coupling methods, also known as the quasicontinuum (QC) methods, are a important class of concurrent multisacle methods for modeling and simulating materials with defects. The a/c methods aim to balance the…
Fault-tolerant quantum computation (FTQC) is essential to implement quantum algorithms in a noise-resilient way, and thus to enjoy advantages of quantum computers even with presence of noise. In FTQC, a quantum circuit is decomposed into…
Application of current and near-term quantum hardware to the electronic structure problem is highly limited by qubit counts, coherence times, and gate fidelities. To address these restrictions within the variational quantum eigensolver…
We develop a comprehensive theory for the effective dynamics of Bloch electrons based on symmetry. We begin with a scheme to systematically derive the irreducible representations (IRs) characterizing the Bloch functions. Starting from a…
We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…
Fault-tolerant quantum computation with bosonic qubits often necessitates the use of noisy discrete-variable ancillae. In this work, we establish a comprehensive and practical fault-tolerance framework for such a hybrid system and…
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification…
We derive formulas for the Coulomb matrix within the full-potential linearized augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient in implementations of many-body perturbation theory, such as the Hartree-Fock and…