We present two related customized software packages, Hubb_DMFT and Wan2mb_DMFT, designed to solve the Dynamical Mean-Field Theory (DMFT) equations for strongly correlated electron systems. Hubb_DMFT is adjusted for the single-band Hubbard model, providing a fast way to calculate the local self-energy, as well as the two-particle fermion and triangular fermion-boson charge and spin vertices, while Wan2mb_DMFT extends this capability to realistic multi-orbital systems, directly interfacing Wannier tight-binding Hamiltonians with many-body solvers. Both codes are based on iQIST v.0.7 impurity solver and utilize a modified and internally integrated Continuous-Time Quantum Monte Carlo (CT-QMC) core with the hybridization expansion (CT-HYB) framework and improved self-energy and vertex estimators for density-density interaction, ensuring numerically exact solutions for quantum impurity problems.
Quantum computing offers a promising route for electronic-structure calculations, but practical condensed-matter applications often require solving large families of related Hamiltonians arising from $\mathbf{k}$-point sampling, compositional variation, defects, and changes in system size. Here, we develop strategies f...
Saurabh Shivpuje, Vinit Singh, Manas Sajjan et al.· 0 citations
Single-ion magnets (SIMs) show promise for high-density storage and quantum computing, but predicting spin-phonon coupling (SPC) and magnetic relaxation remains challenging due to the need for numerous non-equilibrium multiconfigurational calculations. Recent advances in quantum embedding methods offer a potential rout...
Yi-Fan Deng, Zhe-Bin Guan, Zi-Long Zou et al.· 0 citations
A unified symmetry-aware density matrix renormalization group (DMRG) framework for multicomponent quantum chemistry is presented, allowing new models to be implemented through concise Python-level specifications while fully reusing the optimized computational backend.
Xin-Run Sun, Hai-Bo Ma· Journal of Chemical Theory a...· 0 citations
Diffusion quantum Monte Carlo (DMC) and coupled cluster theory [CCSD(T)] are widely used benchmark methods for noncovalent interactions (NCIs). However, recent studies have reported notable discrepancies for several hydrogen-bonded and dispersion-dominated systems, raising questions about the accuracy of the approximat...
Kousuke Nakano, B. X. Shi, D. Alfé et al.· Journal of Chemical Physics· 1 citation
Pfaffian quantum Monte Carlo extends auxiliary field methods to anomalous fermionic Hamiltonians, opening access to pairing systems and Hubbard-Stratonovich decompositions that are unavailable in determinant formulations. We show that this flexibility can be combined with the global updates of Hybrid Monte Carlo (HMC),...
Thomas Hauschild, Lin Wang, Finn L. Temmen et al.· 1 citation
We generalize the sample-based Krylov quantum diagonalization (SKQD) method from ground-state calculations to the evaluation of single-particle Green's functions. By constructing and sampling unitary Krylov subspaces in the N +/- 1 particle-number sectors and evaluating all sector-connecting overlaps classically, the a...
Jay Patel, Chakradhar Rangi, Ka-Ming Tam· 1 citation
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