16 citations · 34 across the 10 of their papers we have counts for
5 papers · 1 filter
Observables and Anti-Hermitian Generators in Time-Dependent Unitary Coupled Cluster Theory
Martin A. Mosquera
This work presents a time-dependent (TD) unitary coupled-cluster (UCC) formulation for electronic quantum dynamics, including the propagation of excited states and their superposit…
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…
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.…
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…