Ilya Popov's research while affiliated with University of Nottingham and other places

Publications (5)

Article
Full-text available
Effective Hamiltonian of Crystal Field (EHCF) is a hybrid quantum chemical method originally developed for an accurate treatment of highly correlated d-shells in molecular complexes of transition metals. In the present work, we generalise the EHCF method to periodic systems containing transition metal atoms with isolated d-shells, either as a part...
Preprint
Full-text available
We present a software package GoGreenGo -- aimed to model local perturbations of periodic systems due to either chemisorption or point defects. The electronic structure of an ideal crystal is obtained by worldwide distributed standard quantum physics/chemistry codes, then processed by various tools performing projection to atomic orbital basis sets...
Preprint
Full-text available
We present a software package GoGreenGo -- aimed to model local perturbations of periodic systems due to either chemisorption or point defects. The electronic structure of an ideal crystal is obtained by worldwide distributed standard quantum physics/chemistry codes, then processed by various tools performing projection to atomic orbital basis sets...
Article
Basis sets featuring single‐exponent radial functions for each of the nℓ subshells and orthogonality of the radial parts for different values of n within the same ℓ have been generated for elements 1–54 of the periodic table, by minimizing the total energy for different spectroscopic states. The derived basis sets can be fairly dubbed as MAP (minim...
Article
The minimum atomic parameters/Moscow–Aachen–Paris (MAP) basis sets—reintroduced in the previous paper—are analyzed with respect to spatial features as orbital shape, possible fits to alternative orbital sets (numerical or quasi‐numerical orbitals, nodeless Slater orbitals), respect of Kato's condition and radial distribution of energy components. F...

Citations

... At, quamquam orbitaliă Bungeniană breve monomialibus Slateri repraesentantur, nullum parametrum hōrum orbitalium -vel exponentes orbitales vel coëfficientes expansionum -significationem physicam habent. In dissertatiunculis nostris [6,7] formā orbitalium magis simplificatā, primōā V.Cl. V.A. Focke propositā [8], utebamur ad systemată orbitalium atomicōrum orthonormalium exstruendă solum unō parametrō per corticulam atomicam numeris quanticis n , demum exponenti orbitali ξ n , descriptă. ...
... Operatoris norma deducitur sollemniter ut radix interni Frobeniani producti ex operatore et eō ipsō: |C| = tr(C † C); quae nota est ut Frobeniana norma. Ergo angulus Frobenianus ϕ MB inter duo subspatiă definiri potest ope: Cosinus anguli supra definiti demonstrari potest nihil aliud esse [12] quam probabilitas electronem in quōvis statū subspatii progeniti copiā {|µ } inveniendi, dummodo id in quolibet statū subspatii progeniti copiā {|β } sit. Definitio aeq. ...