A5089958142- Thermal Expansion and Ionic Conductivity
- Magnetic and transport properties of perovskites and related materials
- Advanced NMR Techniques and Applications
- Spectroscopy and Quantum Chemical Studies
- Atomic and Subatomic Physics Research
- Advanced Condensed Matter Physics
- Quantum, superfluid, helium dynamics
- High-pressure geophysics and materials
- Physics of Superconductivity and Magnetism
- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- Advanced Thermoelectric Materials and Devices
- Advanced ceramic materials synthesis
University of Latvia
2021-2022
Hybrid DFT calculations and group theoretical analysis uncover complex crystal structure chemistry properties of BaCoO 3 .
The GW approximation within many-body perturbation theory is the state of art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained from a Density Functional Theory (DFT) calculation are used as starting point to build Green's function G screened Coulomb interaction W, yielding one-shot G0W0 selfenergy if no further update these quantities made. Multiple implementations exist both DFT subsequent calculation, leading possible...
We present an implementation of the adaptively compressed exchange (ACE) operator in linearized-augmented plane waves formalism. ACE is a low-rank representation Fock that avoids any loss precision for total energy. Our study shows this property remains all-electron case, as we apply method nonrelativistic total-energy calculations with hybrid exchange-correlation functional PBE0. The obtained data light atoms and molecules are within few $\ensuremath{\mu}\mathrm{Ha}$ precise...
We present an implementation of the adaptively compressed exchange (ACE) operator in LAPW formalism. ACE is a low-rank representation Fock that avoids any loss precision for total energy. Our study shows this property remains all-electron case, as we apply method non-relativistic total-energy calculations with hybrid exchange-correlation functional PBE0. The obtained data light atoms and molecules are within few $\mu$Ha off precise multi-resolution-analysis calculations. Aside from ACE,...