Related papers: Fault-tolerant simulation of the electronic struct…
Quantum simulation of materials is a promising application area of quantum computers. To practically realize this promise, we must reduce quantum resources while maintaining accuracy. In electronic structure calculations on classical…
The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block-encoding, time-evolving, and sampling in the eigenbasis of electronic structure Hamiltonians…
We present a comprehensive architectural analysis for a proposed fault-tolerant quantum computer based on cat codes concatenated with outer quantum error-correcting codes. For the physical hardware, we propose a system of acoustic…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…
In Kohn-Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane-wave expansions give a poor approximation of the eigenfunctions. In conjunction with the use of…
In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functional Theory (DFT). In this construction, Energy Window…
The projector augmented wave (PAW) method of Bl\"ochl linearly maps smooth pseudo wavefunctions to the highly oscillatory all-electron DFT orbitals. Compared to norm-conserving pseudopotentials (NCPP), PAW has the advantage of lower kinetic…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
We estimate and analyze the error rates and the resource overheads of the repetition cat qubit approach to universal and fault-tolerant quantum computation. The cat qubits stabilized by two-photon dissipation exhibit an extremely biased…
In solid-state physics, energies of crystals are usually computed with a plane-wave discretization of Kohn-Sham equations. However the presence of Coulomb singularities requires the use of large plane-wave cut-offs to produce accurate…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
The Projected Augmented Waves (PAW) method is based on a linear transformation between the pseudo wavefunctions and the all electron wavefunctions. To obtain high accuracy with this method, it is important that the local part of the linear…
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…
The exponential speedups promised by Hamiltonian simulation on a quantum computer depends crucially on structure in both the Hamiltonian $\hat{H}$, and the quantum circuit $\hat{U}$ that encodes its description. In the quest to better…
Understanding the physics of strongly correlated materials is one of the grand challenge problems for physics today. A large class of scientifically interesting materials, from high-$T_c$ superconductors to spin liquids, involve medium to…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…
The scalability of photonic implementations of fault-tolerant quantum computing based on Gottesman-Kitaev-Preskill (GKP) qubits is injured by the requirements of inline squeezing and reconfigurability of the linear optical network. In this…
As power systems expand, solving the Unit Commitment Problem (UCP) becomes increasingly challenging due to the dimensional catastrophe, and traditional methods often struggle to balance computational efficiency and solution quality. To…
Unlike classical bits that can only occupy one of two discrete states, quantum bits (qubits) can exist in arbitrary coherent superpositions of the ground and excited states. This fundamental distinction grants qubits enhanced capabilities…