6 papers
Quantum Solvers for Nonlinear Matrix Equations in Quantum Chemistry
Pablo Rodenas-Ruiz, Andrew Zhao, Joonho Lee
We present a quantum algorithm for solving algebraic Riccati equations, with applications to quantum-chemical random-phase approximation (RPA) and higher-order RPA theories. Our me…
Chemical Origins of Non-Bonded Interactions Within and Between Solids
Paul J. Robinson, Adam Rettig, Hieu Q. Dinh +2
Non-bonded interactions govern structure, stability, and function across a wide range of solid-state materials, yet their chemical origins are often difficult to resolve from total…
Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit
Jinghong Zhang, Meng-Fu Chen, Adam Rettig +5
Ab initio auxiliary-field quantum Monte Carlo (AFQMC) is a systematically improvable many-body method, but its application to extended solids has been severely limited by unfavorab…
Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
Anton Z. Ni, Adam Rettig, Joonho Lee
We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approa…
Efficient All-Electron Periodic Fourier-Transformed Coulomb Method
Hieu Q. Dinh, Adam Rettig, Xintian Feng +1
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range co…
Regularized Perturbation Theory for Ab initio Solids
Meng-Fu Chen, Jinghong Zhang, Hieu Q. Dinh +2
Second-order Moller-Plesset perturbation theory (MP2) for ab initio simulations of solids is often limited by divergence or over-correlation issues, particularly in metallic, narro…