Related papers: $G^0W^0$ implementation based on the pseudopotenti…
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…
With the fast developments of high-performance computing, first-principles methods based on quantum mechanics play a significant role in materials research, serving as fundamental tools for predicting and analyzing various properties of…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the…
The Quantum Approximate Optimization Algorithm (QAOA) is among leading candidates for achieving quantum advantage on near-term processors. While typically implemented with a transverse-field mixer (XM-QAOA), the Grover-mixer variant…
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
In electronic structure calculations the optimized effective potential (OEP) is a method that treats exchange interactions exactly using a local potential within density-functional theory (DFT). We present a method using density functional…
Understanding, optimizing, and controlling the optical absorption process, exciton gemination, and electron-hole separation and conduction in low dimensional systems is a fundamental problem in materials science. However, robust and…
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged…
The Quantum Approximate Optimization Algorithm (QAOA) has emerged as a promising approach for solving NP hard combinatorial optimization problems on noisy intermediate-scale quantum (NISQ) hardware. However, its performance is critically…
We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized…
The performance of the Quantum Approximate Optimization Algorithm (QAOA) on noisy intermediate-scale quantum (NISQ) devices is strongly limited by sparse qubit connectivity. When interactions required by QAOA Hamiltonians are not aligned to…
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…
The Maximum Cut (MaxCut) problem is NP-Complete, and obtaining its optimal solution is NP-hard in the worst case. As a result, heuristic-based algorithms are commonly used, though their design often requires significant domain expertise.…
Developing quantum algorithms adaptive to specific constraints of near-term devices is an essential step towards practical quantum advantage. In a recent work [Phys. Rev. Lett. 131, 103601(2023)], we show cold atoms in an optical cavity can…
We present an extension of the quasiparticle self-consistent $GW$ approximation (QS$GW$) [Phys. Rev. B, 76 165106 (2007)] to include vertex corrections in the screened Coulomb interaction $W$. This is achieved by solving the Bethe-Salpeter…
We present a semiempirical pseudopotential method based on screened atomic pseudopotentials and derived from \textit{ab initio} calculations. This approach is motivated by the demand for pseudopotentials able to address nanostructures,…
The Quantum Approximate Optimization Algorithm (QAOA) is a hybrid quantum-classical variational algorithm designed to tackle combinatorial optimization problems. Despite its promise for near-term quantum applications, not much is currently…
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…