Related papers: Fault-tolerant simulation of the electronic struct…
Fabrication errors pose a significant challenge in scaling up solid-state quantum devices to the sizes required for fault-tolerant (FT) quantum applications. To mitigate the resource overhead caused by fabrication errors, we combine two…
In this paper, we propose an unfitted Nitsche's method for computing wave modes in topological materials. The proposed method is based on Nitsche's technique to study the performance-enhanced topological materials which have strongly…
Analog quantum simulators emulate complex many-body dynamics through native continuous-time evolution under hardware-defined interactions. Yet once a platform is specified, its interaction structure is largely fixed by the underlying…
Wave interaction with graded metamaterials exhibits the phenomenon of rainbow reflection, in which broadband wave signals slow down and separate into their frequency components before being reflected. This phenomenon has been qualitatively…
We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…
The extension of ab-initio methods like density functional theory (DFT) to quantum dot (QD) geometries has enabled researchers to explore relationships between QD surface termination and electronic structure. However, fully utilizing the…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
The electronic and geometric properties of bulk fcc delta-plutonium and the quantum size effects in the surface energies and the work functions of the (001) ultra thin films (UTF) up to 7 layers have been investigated with periodic density…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
We are interested in numerically solving a transitional model derived from the Bloch model. The Bloch equation describes the time evolution of the density matrix of a quantum system forced by an electromagnetic wave. In a high frequency and…
Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally highly demanding time-dependent dynamics. We have implemented…
We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay's direct inversion in the iterative subspace is complemented with the Kerker preconditioner and…
We study the impact of an Upwind scheme on the numerical convergence of simulations of the Hall and Ohmic effect in neutron stars crusts. While simulations of these effects have explored a variety of geometries and wide ranges of physical…
These lecture notes from the 2019 Les Houches Summer School on 'Quantum Information Machines' are intended to provide an introduction to classical and quantum error correction with bits and qubits, and with continuous variable systems…
We present a plane wave implementation of the G0W0 approximation within the projector augmented wave method code GPAW. The computed band gaps of ten bulk semiconductors and insulators deviate on average by 0.2 eV (~ 5 %) from the…
Scalable quantum computing can only be achieved if qubits are manipulated fault-tolerantly. Topological error correction - a novel method which combines topological quantum computing and quantum error correction - possesses the highest…
In traditional phase-field modeling of multiphase materials, a significant challenge arises from the non-local nature of fracture energy regularization, where interfacial toughness is inherently coupled with the properties of the…
Stochastic Unit Commitment (SUC) has been proposed to manage the uncertainties driven by renewable integration, but it leads to significant computational complexity. When accelerated by Benders Decomposition (BD), the master problem becomes…
We show that quasiparticle (QP) energies as calculated in the $GW$ approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap integrals between occupied orbitals and high energy, plane wave…