Related papers: Fault-tolerant simulation of the electronic struct…
We present an implementation of localized atomic orbital basis sets in the projector augmented wave (PAW) formalism within the density functional theory (DFT). The implementation in the real-space GPAW code provides a complementary basis…
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…
Unitary coupled cluster (UCC), originally developed as a variational alternative to the popular traditional coupled cluster method, has seen a resurgence as a functional form for use on quantum computers. However, the number of excitors…
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fr\"ohlich coupling have advanced considerably in recent years. The Fr\"ohlich electron-phonon matrix element is by now well understood in the case of bulk…
We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies $E_l$ and show that it can lead to undesirable dependences of the calculated results…
The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…
We introduce a multicomponent unitary coupled cluster framework for quantum simulations of molecular systems that incorporate both electronic and nuclear quantum effects beyond the Born-Oppenheimer approximation. Using the…
With gate error rates in multiple technologies now below the threshold required for fault-tolerant quantum computation, the major remaining obstacle to useful quantum computation is scaling, a challenge greatly amplified by the huge…
The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…
One of the most promising routes towards scalable quantum computing is a modular approach. We show that distinct surface code patches can be connected in a fault-tolerant manner even in the presence of substantial noise along their…
Quantum annealing provides a practical realization of adiabatic quantum computation and has emerged as a promising approach for solving large-scale combinatorial optimization problems. However, current devices remain constrained by sparse…
Density functional theory augmented with a Hubbard correction (DFT+U) is widely used to treat localized electronic states, but its predictions are often sensitive to the choice of the local projection space defining the correlated subspace.…
This work concentrates on numerical simulations of Photonic Crystal structures using basis-expansion methods, with a main focus on simulating disorder. The plane-wave and guided-mode expansions are outlined as tools to compute the Bloch…
Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…
We propose a scalable way to construct a 3D cluster state for fault-tolerant topological one-way computation (TOWC) even if the entangling two-qubit gates succeed with a small probability. It is shown that fault-tolerant TOWC can be…
In the Projector Augmented Wave (PAW) method, a local potential, basis functions, and projector functions form an All-Electron (AE) basis for valence wave functions in the application of Density Functional Theory (DFT). The construction of…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
Proving threshold theorems for fault-tolerant quantum computation is a burdensome endeavor with many moving parts that come together in relatively formulaic but lengthy ways. It is difficult and rare to combine elements from multiple papers…
The development of a large scale quantum computer is a highly sought after goal of fundamental research and consequently a highly non-trivial problem. Scalability in quantum information processing is not just a problem of qubit…
The Ultra Weak Variational Formulation (UWVF) is a special Trefftz discontinuous Galerkin method, here applied to the time-harmonic Maxwell's equations. The method uses superpositions of plane waves to represent solutions element-wise on a…