31 citations · 87 across the 13 of their papers we have counts for
15 papers
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…
Second Response Theory: A Theoretical Formalism for the Propagation of Quantum Superpositions
Martín A. Mosquera
The propagation of general electronic quantum states provides information of the interaction of molecular systems with external driving fields. These can also offer understandings…
Creating a three dimensional intrinsic electric dipole on rotated CrI bilayers
Shiva P. Poudel, Juan M. Marmolejo-Tejada, Joseph E. Roll +2
Two-dimensional (2D) materials are being explored as a novel multiferroic platform. One of the most studied magnetoelectric multiferroic 2D materials are antiferromagnetically-coup…
Multichromatic Quantum Superpositions in Entangled Two-Photon Absorption Spectroscopy
M Wittkop, Juan M. Marmolejo-Tejada, Martín A. Mosquera
Quantum information science is driving progress in a vast number of scientific and technological areas that cover molecular spectroscopy and matter-light interactions in general. I…
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…
Integer Discontinuity of Density Functional Theory
Martin A. Mosquera, Adam Wasserman
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the…
Fragment-based Time-dependent Density-functional Theory
Martin A. Mosquera, Daniel Jensen, Adam Wasserman
Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initia…
On the Action Formalism of Time-dependent Density-functional Theory
Martin A. Mosquera
The Runge-Gross [E. Runge, and E. K. U. Gross, Phys. Rev. Lett., 52, 997 (1984)] action functional of time-dependent density-functional theory leads to a well-known causality parad…
Modeling of the anode side of a direct methanol fuel cell with analytical solutions
Martín A. Mosquera, William H. Lizcano-Valbuena
In this work, analytical solutions were derived (for any methanol oxidation reaction order) for the profiles of methanol concentration and proton current density by assuming diffus…
Simple isotherm equations to fit type I adsorption data
Martin A. Mosquera
A simple model to fit experimental data of adsorption of gases and vapours on microporous adsorbents (type I isotherms) is proposed. The main assumption is that the adsorbate phase…