We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

TM-doped semiconductor oxides received great recognition on account of their promising
applications in the spintronics field. However, their non-half-metallic character and small …

The compound-tunable embedding potential (CTEP) method developed for simulating the
influence of environment on a fragment in the ionic-covalent crystal is presented in the form …

In this paper, we explore accelerating Hamiltonian ground state energy calculation on NISQ
devices. We suggest using search-based methods together with machine learning to …

We conducted a systematic investigation of B 4 C 3 adsorbed with 4d-transition metals (4d-
TMs), including Tc, Cd, Mo, Nb, Rh, Ru, and Ag, using first principles. This study involved an …

A selection of dimeric Cu (II) complexes with bidentate N, N′ ligands with the general
formula [Cu (L)(X)(μ-OH)] 2· nH2O and [Cu (L)(μ-OH)] 2X2· nH2O were magneto-structurally …

A series of DFT calculations for two layered compounds with honeycomb lattice—α-TiCl 3
and α-TiBr 3 has been performed. It was shown that the symmetric SU (4) spin-orbital model …

A pedagogical introduction to solving classical and quantum many-body models in infinite
spatial dimensions is given. The solution of the Hubbard model obtained in this limit is …

The majority of fulleride superconductors with unusually high transition-temperature to
kinetic-energy ratios have a face-centred-cubic (FCC) structure. We demonstrate that, within …

The real world obeys quantum physics and quantum computing presents an alternative way
to map physical problems to systems that follow the same laws. Such computation …