1.2k citations · 1.4k across the 7 of their papers we have counts for
7 papers
Tailored and Externally Corrected Coupled Cluster with Quantum Inputs
Maximilian Scheurer, Gian-Luca R. Anselmetti, Oumarou Oumarou +2
We propose to use wavefunction overlaps obtained from a quantum computer as inputs for the classical split-amplitude techniques, tailored and externally corrected coupled cluster,…
KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory
Roman Remme, Tobias Kaczun, Maximilian Scheurer +2
Orbital-free density functional theory (OF-DFT) holds the promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to c…
Accelerating Quantum Computations of Chemistry Through Regularized Compressed Double Factorization
Oumarou Oumarou, Maximilian Scheurer, Robert M. Parrish +2
We propose the regularized compressed double factorization (RC-DF) method to classically compute compressed representations of molecular Hamiltonians that enable efficient simulati…
Efficient Quantum Analytic Nuclear Gradients with Double Factorization
Edward G. Hohenstein, Oumarou Oumarou, Rachael Al-Saadon +4
Efficient representations of the Hamiltonian such as double factorization drastically reduce circuit depth or number of repetitions in error corrected and noisy intermediate scale…
Magnetic circular dichroism within the Algebraic Diagrammatic Construction scheme of the polarisation propagator up to third order
Daniil A. Fedotov, Mikael Scott, Maximilian Scheurer +3
We present an implementation of the B term of Magnetic Circular Dichroism within the Algebraic Diagrammatic Construction (ADC) scheme of the polarization propagator and its Interme…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods
Michael F. Herbst, Maximilian Scheurer, Thomas Fransson +2
ADC-connect (adcc) is a hybrid python/C++ module for performing excited state calculations based on the algebraic-diagrammatic construction scheme for the polarisation propagator (…