upward

Embedding

P Eschenbach, J Neugebauer, Subsystem density-functional theory: A reliable tool for spin-density based properties, JCP 157, 130902 (2022)

M Bensberg, J Neugebauer, Density functional theory based embedding approaches for transition-metal complexes, PCCP 22, 26093 (2020)

S Wouters, C A Jimenez-Hoyos, Q Sun, G K L Chan, A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry, JCTC 12, 2706 (2016)

F Libisch, C Huang, E A Carter, Embedded Correlated Wavefunction Schemes: Theory and Applications, ACR 47, 2768 (2014)

E D Hedegard, H J Jensen, J Kongsted, Polarizable Embedding Based on Multiconfigurational Methods: Current Developments and the Road Ahead, IJQC 114, 1102 (2014)


E Christlmaier, D Kats, A Alavi, D Usvyat, Full configuration interaction quantum Monte Carlo treatment of fragments embedded in a periodic mean field, JCP 156, 154107 (2022)

J Hartman, A Balaji, G Beran, Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals, JCTC 13, 6043 (2017)