23 citations · 25 across the 4 of their papers we have counts for
4 papers
Quantum simulation of carbon capture in periodic metal-organic frameworks
Dario Rocca, Jerome F. Gonthier, Joshua Levin +4
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are…
Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids
Evgeny Moerman, Henrique Miranda, Alejandro Gallo +7
While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at th…
Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
Benjamin Wöckinger, Alexander Rumpf, Tobias Schäfer
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The…
RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods
Benjamin Ramberger, Zoran Sukurma, Tobias Schäfer +1
We present a method to approximate post-Hartree-Fock correlation energies by using approximate natural orbitals obtained by the random phase approximation (RPA). We demonstrate the…