Delta Science, the U.S. qualified nonprofit research institute in academy (Federal Tax ID: 92-1618476), provides basic research in physics and chemistry.
The developing topics are
- Electrochemistry of fuel cells for Green Energetics;
- Magnetic phenomena of single-molecule magnets for Qubits applications;
- Semiconductor engineering for electronics by manipulating defects in solid-states, creating Schottky contact, and studying Nuclear Magnetic (NMR) and Electron Paramagnetic Resonances (EPR);
- design nonlinear materials for optoelectronic applications.
To investigate phenomena we use first-principal theoretical methods
- Density Functional Theory (DFT);
- perturbation theory;
- ab-initio molecular dynamics;
- GW approximation;
- Bethe-Salpeter approach;
- Kadanoff-Baym equations;
- Non-equlibrium Green's functions technique.
The developing first-principles methods are implementing in the software packages:
- Quantum Espresso https://www.quantum-espresso.org/
- Amsterdam Modeling Suite https://www.scm.com/
- Yambo https://www.yambo-code.eu/
- Materials Studio https://www.3ds.com/products/biovia/materials-studio
- Gaussian https://gaussian.com
- WTB https://github.com/DS-RF/WTB
- SB https://github.com/DS-RF/SB-1
The objects of study, including magnetic molecules, structures, as well as the developed software and theoretical methods, are available for review at Delta Science' GitHub page at https://github.com/DS-RF
Delta Science is also developing free interactive courses for students interested to enhance their experience in computational quantum chemistry.