#### Filter Results:

- Full text PDF available (1)

#### Publication Year

2013

2017

- This year (1)
- Last 5 years (6)
- Last 10 years (6)

#### Publication Type

#### Co-author

#### Journals and Conferences

Learn More

- Martín A Mosquera, Daniel S Jensen, Adam M Wasserman
- Physical review letters
- 2013

Using the Runge-Gross theorem that establishes the foundation of time-dependent density functional theory, we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique single-particle potential (dubbed time-dependent partition potential) which, when added to each of the preselected fragment… (More)

- Martín A Mosquera, Adam M Wasserman
- The Journal of chemical physics
- 2014

We adapt time-dependent current density functional theory to allow for a fragment-based solution of the many-electron problem of molecules in the presence of time-dependent electric and magnetic fields. Regarding a molecule as a set of non-interacting subsystems that individually evolve under the influence of an auxiliary external electromagnetic… (More)

- Martín A Mosquera, Carlos H Borca, Mark Ratner, George C Schatz
- The journal of physical chemistry. A
- 2016

The exchange-correlation (XC) local density approximation (LDA) is the original density functional used to investigate the electronic structure of molecules and solids within the formulation of Kohn and Sham. The LDA is fundamental for the development of density-functional approximations. In this work we consider the generalized Kohn-Sham (GKS) theory of… (More)

- Martín A Mosquera
- The Journal of chemical physics
- 2017

Provided the initial state, the Runge-Gross theorem establishes that the time-dependent (TD) external potential of a system of non-relativistic electrons determines uniquely their TD electronic density, and vice versa (up to a constant in the potential). This theorem requires the TD external potential and density to be Taylor-expandable around the initial… (More)

- Martín A Mosquera, Adam M Wasserman
- Journal of chemical theory and computation
- 2015

Conceiving a molecule as being composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient algorithms can be proposed to address problems in the description of chemical bond formation and breaking. We present a… (More)

- Martín A Mosquera, Lin X Chen, Mark Ratner, George C Schatz
- The Journal of chemical physics
- 2016

Traditional UV/vis and X-ray spectroscopies focus mainly on the study of excitations starting exclusively from electronic ground states. However there are many experiments where transitions from excited states, both absorption and emission, are probed. In this work we develop a formalism based on linear-response time-dependent density functional theory to… (More)

- ‹
- 1
- ›