244 citations · 332 across the 8 of their papers we have counts for
8 papers
Exploring polymer classification with a hybrid single-photon quantum approach
Alexandrina Stoyanova, Bogdan Penkovsky
Polymers exhibit complex architectures and diverse properties that place them at the center of contemporary research in chemistry and materials science. As conventional computation…
Photonic Quantum Computing For Polymer Classification
Alexandrina Stoyanova, Taha Hammadia, Arno Ricou +1
We present a hybrid classical-quantum approach to the binary classification of polymer structures. Two polymer classes visual (VIS) and near-infrared (NIR) are defined based on the…
Electron correlation effects in diamond: a wave-function quantum chemistry study of the quasiparticle band structure
Alexandrina Stoyanova, Alexander O. Mitrushchenkov, Liviu Hozoi +2
The quasiparticle bands of diamond, a prototype covalent insulator, are herein studied by means of wave-function electronic-structure theory, with emphasis on the nature of the cor…
Kitaev interactions between j=1/2 moments in honeycomb Na2IrO3 are large and ferromagnetic: insights from ab initio quantum chemistry calculations
Vamshi M. Katukuri, S. Nishimoto, V. Yushankhai +7
NaIrO, a honeycomb 5 oxide, has been recently identified as a potential realization of the Kitaev spin lattice. The basic feature of this spin model is that for each o…
Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory
Alexandrina Stoyanova, Andrew M. Teale, Julien Toulouse +2
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration ra…
Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory
Yann Cornaton, Alexandrina Stoyanova, Hans Jørgen Aa. Jensen +1
An alternative separation of short-range exchange and correlation energies is used in the framework of second-order range-separated density-functional perturbation theory. This alt…
Wave-function-based approach to quasiparticle bands: new insight into the electronic structure of c-ZnS
A. Stoyanova, L. Hozoi, P. Fulde +1
Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d "semicore" states. The relative energies…
Correlation-induced corrections to the band structure of boron nitride: a wave-function-based approach
A. Stoyanova, L. Hozoi, P. Fulde +1
We present a systematic study of the correlation-induced corrections to the electronic band structure of zinc-blende BN. Our investigation employs an ab initio wave-function-based…