5 papers · 1 filter
Smoothed truncated Coulomb potential for periodic Gaussian-basis Hartree--Fock exchange
Gengzhi Yang, Aamy Bakry, Hong-Zhou Ye
Truncated Coulomb (TC) potentials reduce finite-size errors and accelerate thermodynamic-limit convergence in periodic Hartree--Fock (HF) calculations, but their use with Gaussian…
Randomized Subsystem Descent for Fermion-to-Qubit Mapping
Gengzhi Yang, Di Wu, Haizhao Yang +2
We propose a versatile and efficient algorithmic framework for optimizing fermion-to-qubit mappings by generalizing the idea of randomized block coordinate descent. Our greedy appr…
Quantum Estimation of Non-Hermitian Pseudospectra
Gengzhi Yang, Jiaqi Leng, Xiaodi Wu +1
Non-Hermitian many-body systems can be spectrally unstable, so small perturbations may induce large eigenvalue shifts. The pseudospectrum quantifies this instability and provides a…
Resource-efficient quantum simulation of transport phenomena via Hamiltonian embedding
Joseph Li, Gengzhi Yang, Jiaqi Leng +1
Transport phenomena play a key role in a variety of application domains, and efficient simulation of these dynamics remains an outstanding challenge. While quantum computers offer…
Fast Generation of Pipek-Mezey Wannier Functions via the Co-Iterative Augmented Hessian Method
Gengzhi Yang, Hong-Zhou Ye
We report a -point extension of the second-order co-iterative augmented Hessian (CIAH) algorithm, termed -CIAH, for Pipek-Mezey (PM) localization of Wannier functions (WFs).…