Exponentially more precise quantum simulation of fermions in second quantization by Ryan Babbush, Dominic W Berry, Ian D Kivlichan, Annie Y Wei, Peter J Love, Alán Aspuru-Guzik

Subjects: Get full text

Coupled Cluster Downfolding Theory: towards universal many-body algorithms for dimensionality reduction of composite quantum systems in chemistry and materials science by Nicholas P. Bauman, Karol Kowalski

Subjects: Get full text

A Critical Look at Density Functional Theory in Chemistry: Untangling Its Strengths and Weaknesses by Konstantinos P. Zois, Demeter Tzeli

Subjects: Get full text

Transferability of atom-based neural networks by Frederik Ø Kjeldal, Janus J Eriksen

Subjects: Get full text

Tensor network states with three-site correlators by Arseny Kovyrshin, Markus Reiher

Subjects: Get full text

Ferroelectric Rashba Semiconductors as a novel class of multifunctional materials by Silvia ePicozzi

Subjects: Get full text

Optimized multifidelity machine learning for quantum chemistry by Vivin Vinod, Ulrich Kleinekathöfer, Peter Zaspel

Subjects: Get full text

Near-exact non-relativistic ionization energies for many-electron atoms by E. O. Jobunga

Subjects: Get full text

Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces by Wojciech G Stark, Cas van der Oord, Ilyes Batatia, Yaolong Zhang, Bin Jiang, Gábor Csányi, Reinhard J Maurer

Subjects: Get full text

Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations by Martin Brehm, Martin Thomas

Subjects: Get full text