Related papers: Fault-tolerant simulation of the electronic struct…

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…

Blind estimation of intersymbol interference channels based on the Baum-Welch (BW) algorithm, a specific implementation of the expectation-maximization (EM) algorithm for training hidden Markov models, is robust and does not require labeled…

In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…

Interacting spin systems in solids underpin a wide range of quantum technologies, from quantum sensors and single-photon sources to spin-defect-based quantum registers and processors. We develop a quantum-computer-aided framework for…

Topological quantum computing promises intrinsic fault tolerance by encoding quantum information in non-Abelian anyons, where quantum gates are implemented via braiding. While braiding operations are robust against local perturbations, a…

Near-term quantum devices require wavefunction ans\"atze that are expressive while also of shallow circuit depth in order to both accurately and efficiently simulate molecular electronic structure. While unitary coupled cluster (e.g.,…

An exact analytical expression is derived for Bloch states in three dimensions, based on the only assumption that the electronic wavefunction can be expanded in terms of Gaussian type orbitals. The resulting expression features…

Disordered photonic structures are promising materials for the realization of physical unclonable functions (PUF), physical objects that can overcome the limitations of conventional digital security methods and that enable cryptographic…

In this article, a numerical analysis of the projector augmented-wave (PAW) method is presented, restricted to the case of dimension one with Dirac potentials modeling the nuclei in a periodic setting. The PAW method is widely used in…

In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…

Many quantum operations are expected to exhibit bias in the structure of their errors. Recent works have shown that a fixed bias can be exploited to improve error tolerance by statically arranging the errors in beneficial configurations. In…

We develop an on-shell framework for matching ultraviolet (UV) theories to low-energy effective field theories (EFTs) at loop level, based on the unitary cut method. By promoting unitarity double-cuts to $d=4-2\epsilon$ dimensions, the…

Reconstructing high-resolution regional significant wave height fields from sparse and uneven buoy observations remains a core challenge for ocean monitoring and risk-aware operations. We introduce AUWave, a hybrid deep learning framework…

Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such…

We propose an all-linear-optical scheme to ballistically generate a cluster state for measurement-based topological fault-tolerant quantum computation using hybrid photonic qubits entangled in a continuous-discrete domain. Availability of…

EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…

In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…

Current approaches for building quantum computing devices focus on two-level quantum systems which nicely mimic the concept of a classical bit, albeit enhanced with additional quantum properties. However, rather than artificially limiting…

Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their predictions can be made trustworthy by…