Related papers: A self-interaction corrected pseudopotential schem…
The coupled-channel technique augments a non-relativistic distorted wave born approximation scattering calculation to include a coupling to virtual states from the negative energy region. It has been found to be important in low energy…
The accuracy of the constrained random phase approximation(cRPA) method is examined in multi-orbital Hubbard models containing all possible on-site density-density interactions. Using DMFT, we show that the effective model constructed using…
A successful and promising device for the physical implementation of electron spin-valley based qubits is the Transition Metal Dichalcogenide monolayer (TMD-ML) semiconductor quantum dot. The electron spin in TMD-ML semiconductor quantum…
We present the scheme that allows for efficient calculations of forces in the framework of pseudopotential self-interaction corrected (pSIC) formulation of the density functional theory. The scheme works with norm conserving and also with…
The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…
We examine the effects of intra-environmental coupling on decoherence by constructing a low temperature spin--spin-bath model of an atomic impurity in a Debye crystal. The impurity interacts with phonons of the crystal through…
A theoretical study of spin dynamics in non-relativistic particle beams with interacting angular momenta traversing static, spatially varying magnetic fields is presented. The computational framework evaluates sinusoidal magnetic field…
We study the problem of an impurity in fully polarized (spin-up) low density neutron matter with the help of an accurate quantum Monte Carlo method in conjunction with a realistic nucleon-nucleon interaction derived from chiral effective…
We study spin polarization in a split-gate quantum wire focussing on the effect of a realistic smooth potential due to remote donors. Electron interaction and spin effects are included within the density functional theory in the local spin…
We reformulate the strong-interaction limit of electronic density functional theory in terms of a classical problem with a degenerate minimum. This allows us to clarify many aspects of this limit, and to write a general solution, which is…
We show that measurements of single-spin asymmetries (SSAs) in charged current weak interaction processes such as deep inelastic neutrino scattering on a polarized target and inclusive $W$ production in polarized hadron-hadron collisions…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
The strongly constrained and appropriately normed (SCAN) semilocal density functional [J. Sun, A. Ruzsinszky, J. P. Perdew \textit{Phys. Rev. Lett.} {\bf 115}, 036402 (2015)] obeys all 17 known exact constraints for…
A systematic comparison of three approximate self-interaction corrections (SICs), Perdew-Zunger SIC, Lundin-Eriksson SIC and extended Fermi-Amaldi SIC, is performed for a model Hamiltonian whose exact many-body solution and exact…
In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through the pseudopotential. We discuss the accuracy and…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…
A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48,…
We propose a quantum control scheme aimed at interacting systems that gives rise to highly selective coupling among their near-to-resonance constituents. Our protocol implements temporal control of the interaction strength, switching it on…