Jacob Fosso-Tande

Jacob Fosso-Tande
University of North Carolina at Greensboro | UNCG · Information Technology Services

Ph.D

About

12
Publications
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227
Citations

Publications

Publications (12)
Article
Full-text available
The effect of lipid-protein interactions on membrane proteins and their function is emerging as an important area in biophysics. The recently developed CgProt force field is used to explore molecular level interactions in peptides and proteins through coarse-grained molecular dynamics simulations in the presence of the lipid bilayer environment. Th...
Article
A large-scale implementation of the complete active space self-consistent field (CASSCF) method is presented. The active space is described using the variational two-electron reduced-density-matrix (v2RDM) approach, and the algorithm is applicable to much larger active spaces than can be treated using configuration-interaction-driven methods. Densi...
Article
Full-text available
Variational two-electron reduced-density-matrix (2-RDM) methods can provide a reference-independent description of the electronic structure of strongly correlated molecules and materials. These methods represent one of few ways of performing large active-space-based computations that are beyond the scope of conventional configuration-interaction-ba...
Article
Full-text available
MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dimensions that uses adaptive and fast harmonic analysis methods with guaranteed precision based on multiresolution analysis and separated representations. Underpinning the n...
Article
Full-text available
A statistical analysis on the path integral Monte Carlo (PIMC) simulation of a har-monic ring polymer is carried out in a bid to establish a qualitative as well as a quantitative trend of the parameters used in the simulation techniques for the study of quantum systems. The shape of the probability distribution function is shown to depend on the en...
Data
Polynomial functions are easy to understand but complicated functions, infinite polynomials, are not obvious. Infinite polynomials are made easier when represented using series: complicated functions are easily represented using Taylor’s series. This representation make some functions properties easy to study such as the asymptotic behavior. Differ...
Article
Full-text available
We investigated the optical properties of 4,4'-stilbenedinitrene at low temperature and in high magnetic fields and compared the results with complementary first principles calculations. Both physical tuning parameters allow us to manipulate the singlet-triplet equilibrium, and by doing so, control the optical contrast (which is on the order of -2....
Article
Full-text available
We investigated the tunability of the singlet-triplet equilibrium population in the organic biradical 1,4-phenylenedinitrene via magneto-optical spectroscopy. A rich magnetochromic response occurs because applied field increases the concentration of the triplet state species, which has a unique optical signature by comparison with the singlet birad...
Article
We investigated the tunability of the singlet-triplet equilibrium population in 1,4-phenylenedinitrene via magneto-optical spectroscopy. Both temperature- and magnetic field-induced spectral changes in this organic biradical are sensitive to magnetic energy scales, specifically the spin gap, demonstrating the important interplay between charge, and...

Questions

Questions (2)
Question
Running Gaussian 03/09, I have had some consistency with CAS(4,4), (6,6) (8,8) but the CAS(10,10) energy deviates from the trend (big increase in energy). I have checked the contributing MOs to the active space and everything is fine. The active space is "inactive" in the course of the calculation. The same calculation with NWChem is unstable but the active space stays active throughout the course of calculation. This inconsistency persist with larger active space (12,12) and (14,14). The complete casscf for my system would be (18,18). Is this a common issue  with MCSCF? Thanks for your comments and suggestions
Question
I am wondering if anybody has run calculations with NWchem on Mira (IBM's Blue Gene/Q System) at ALCF. Please if you have or have done some performance studies and have collected some data, could you share any suggestions or ideas. I am particularly interested in the DFT, TDDFTs, and the Many body correlated suites (CCSD,EOM-CC, MRCC etc).

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