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Excitation functions of the spin correlation coefficients A_{NN}(p_{lab},theta_{c.m.}), A_{SS}(p_{lab},theta_{c.m.}), and A_{SL}(p_{lab},theta_{c.m.}) have been measured with the polarized proton beam of the Cooler Synchrotron COSY and an…
The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
Lewin and Lieb have recently proven several new bounds on the exchange-correlation energy that complement the Lieb-Oxford bound. We test these bounds for atoms, for slowly-varying gases, and for Hooke's atom, finding them usually less…
We report the successful adaptation of the quasi-boson approximation, a technique traditionally employed in nuclear physics, to the analysis of the two-dimensional electron gas. We show that the correlation energy estimated from this…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
The efficiency of the variational perturbation theory [Phys. Rev. C {\bf 62}, 045503 (2000)] formulated recently for many-particle systems is examined by calculating the ground state correlation energy of the 3D electron gas with the…
We present a study of the spin properties of dense layers of near-surface nitrogen-vacancy (NV) centres in diamond created by nitrogen ion implantation. The optically detected magnetic resonance contrast and linewidth, spin coherence time,…
The exchange and correlation $E_{xc}$ of strongly correlated electrons in 2D layers of finite width are studied as a function of the density parameter $r_s$, spin-polarization $\zeta$ and the temperature $T$. We explicitly treat…
Scalar relativistic corrections to atomization energies of 1st-and 2nd-row molecules can be rationalized in terms of a simple additive model, linear in changes in atomic s populations. In a sample of 200 first-and second-row molecules, such…
Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of density functional theory. This expansion can be applied both to large atoms and solid-state problems.…
Nuclear spins in solids offer a promising avenue for developing scalable quantum hardware. Leveraging nearby single-color centers, these spins can be efficiently addressed at the single-site level through spin resonance. However,…
Spin qubit defects in two-dimensional materials have a number of advantages over those in three-dimensional hosts including simpler technologies for the defect creation and control, as well as qubit accessibility. In this work, we select…
A method of the self-consistent calculation of the thermodynamical and correlation functions is presented. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
A simple modification of the standard Renormalization Group (RG) technique for the study of quantum spin systems is introduced. Our method which takes into account the effect of boundary conditions by employing the concept of superblock,…
Every now and then one can hear in the molecular electronics community that asymmetric couplings ($\Gamma_{s} \neq \Gamma_{t}$) of the dominant level (molecular orbital) to electrodes ($s$ and $t$) which typically have shapes different of…