16 citations · 20 across the 6 of their papers we have counts for
6 papers
Cluster Amplitudes and Their Interplay with Self-Consistency in Density Functional Methods
Greta Jacobson, Juan M. Marmolejo-Tejada, Martín A. Mosquera
Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitar…
Slippery paraelectric transition metal dichalcogenide bilayers
Juan M. Marmolejo-Tejada, Joseph E. Roll, Shiva Prasad Poudel +2
Traditional ferroelectrics undergo thermally-induced phase transitions whereby their structural symmetry increases. The associated higher-symmetry structure is dubbed {\em paraelec…
Excited-State Response Theory Within the Context of the Coupled-Cluster Formalism
Martín A. Mosquera
Time-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems.…
Site-specific surface atom valence band structure via X-ray standing wave excited photoemission
Yanna Chen, Leighton O. Jones, Tien-Lin Lee +5
X-ray standing wave (XSW) excited photoelectron emission was used to measure the site-specific valence band (VB) for 1/2 monolayer (ML) Pt grown on a SrTiO3 (001) surface. The XSW…
Virial Relations in Density Embedding
Kaili Jiang, Martín A. Mosquera, Yan Oueis +1
The accuracy of charge-transfer excitation energies, solvatochromic shifts and other environmental effects calculated via various density embedding techniques depend critically on…
Time-dependent Electronic Populations in Fragment-based Time-dependent Density Functional Theory
Martín A. Mosquera, Adam Wasserman
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quant…