229 citations · 2.1k across the 110 of their papers we have counts for
7 papers · 1 filter
Computing electron overlap integrals for Gausslet orbitals on cubic lattices
Xianrui Yin, Fereshteh Ghasempour, Christian B. Mendl
Gausslet orbitals on a cubic lattice, introduced in [Steven R. White, J. Chem. Phys. 147, 244102 (2017)], represent a localized, smooth, and systematically refineable basis set fea…
Efficient Auxiliary-Field Quantum Monte Carlo using Isometric Tensor Hypercontraction
Maxine Luo, Victor Chen, Yu Wang +1
Auxiliary Field Quantum Monte Carlo (AFQMC) has emerged as a powerful framework for treating strongly correlated electronic systems, offering a favorable balance between computatio…
Tree Tensor Networks Methods for Efficient Calculation of Molecular Vibrational Spectra
Shuo Sun, Richard M. Milbradt, Stefan Knecht +2
We develop and employ general Tree Tensor Networks (TTNs) to compute the vibrational spectra for two model systems: a set of 64-dimensional coupled oscillators and acetonitrile. We…
Wavefunction optimization at the complete basis set limit with Multiwavelets and DMRG
Martina Nibbi, Luca Frediani, Evgueni Dinvay +1
The density matrix renormalization group (DMRG) is a powerful numerical technique to solve strongly correlated quantum systems: it deals well with systems which are not dominated b…
Numerical methods for a Kohn-Sham density functional model based on optimal transport
Huajie Chen, Gero Friesecke, Christian B. Mendl
In this paper, we study numerical discretizations to solve density functional models in the "strictly correlated electrons" (SCE) framework. Unlike previous studies our work is not…
N-density representability and the optimal transport limit of the Hohenberg-Kohn functional
Gero Friesecke, Christian B. Mendl, Brendan Pass +2
We derive and analyze a hierarchy of approximations to the strongly correlated limit of the Hohenberg-Kohn functional. These "density representability approximations" are obtained…