Simons Foundation

Publications

Catalysis in Click Chemistry Reactions Controlled by Cavity Quantum Vacuum Fluctuations: The Case of endo/exo Diels-Alder Reaction

F. Pavosevic, Robert L. Smith, A. Rubio

Interfacial doping in LaVO

S. Beck, Claude Ederer

Towards unitary dynamics of large two-dimensional quantum rotor models

Matija Medvidović, D. Sels

Projection-based Density Matrix Renormalization Group in Density Functional Theory Embedding

Pavel Beran, Katarzyna Pernal, F. Pavosevic, Libor Veis

Accurate Kohn-Sham auxiliary system from the ground state density of solids

Ayoub Aouina, Matteo Gatti, Siyuan Chen, S. Zhang, Lucia Reining

Multicomponent Orbital-Optimized Perturbation Theory with Density Fitting: Anharmonic Zero-Point Energies in Protonated Water Clusters

Jonathan H. Fetherolf, F. Pavosevic, Zhen Tao, Sharon Hammes-Schiffer

Symmetry indicators in commensurate magnetic flux

Yuan Fang, J. Cano

Multilayer graphene with a superlattice potential

Sayed Ali Akbar Ghorashi, J. Cano

solid dmft: gray-boxing DFT+DMFT materials simulations with TRIQS

Maximilian E. Merkel, Alberto Carta, S. Beck, A. Hampel

The twist angle has weak influence on charge separation and strong influence on recombination in the MoS2/WS2 bilayer: ab initio quantum dynamics

Yonghao Zhu, Wei-Hai Fang, A. Rubio, Run Long, Oleg V. Prezhdo