Related papers: Accurate construction of transition metal pseudopo…
We propose and analyze magnetic traps and lattices for electrons in semiconductors. We provide a general theoretical framework and show that thermally stable traps can be generated by magnetically driving the particle's internal spin…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
Suplementary algoritm for optimizing technological parameters of soft magnetic compozities has been derived on the base of topological structure of the power loss characteristics. In optimization processes of magnitudes obeying scaling it…
Whether one is interested in accessing the excited spectrum of hadrons or testing the standard model of particle physics, electroweak transition processes involving multi-hadron channels in the final state play an important role in a…
A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the normconservation is released for only one or a few angular channels, is presented. Within this scheme some difficulties of the truly ultrasoft pseudopotentials are…
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
We calculate the effects of vertex corrections, of non-constant density of states and of a (self-consistently determined) phonon self-energy for the Holstein model on a 3D cubic lattice. We replace vertex corrections with a Coulomb…
We present a truly canonical theory of superconductivity in ultrasmall metallic grains by variationally optimizing fixed-N projected BCS wave-functions, which yields the first full description of the entire crossover from the bulk BCS…
We report the discovery of phenomena consistent with bad-metal relaxation dynamics in the metallic regime of an optical-lattice Hubbard model. The transport lifetime induced by inter-particle scattering for a mass current of atoms excited…
Deterministic control of excitonic properties is key to advancing nanoscale optoelectronic and quantum technologies and to understanding diverse physical, optical, chemical, and biological phenomena. At the molecular scale, these properties…
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to…
BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited…
Results for pseudogaps are obtained from a band model, where the stability of the gap depends on the amplitudes of vibrational displacements, or magnetic moments, and their coupling to electrons. A one-particle gap is favored by normal…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
The increasing importance of hadronic resonances in our understanding of the Standard Model is underscored by recent advancements in lattice Quantum Chromodynamics (QCD) calculations. We review recent developments, with a particular…
Superconductivity develops in metals upon the formation of a coherent macroscopic quantum state of electron pairs. Iron pnictides and chalcogenides are materials that have high superconducting transition temperatures. In this Review, we…
For the latest EPM potentials, please see appendix A in Physical Review B, 59, 15270 (1999)
Appropriately designed transition metal oxide heterostructures involving small band gap Mott insulators are argued to support spatially separated electron and hole gasses at equilibrium. Spatial separations and carrier densities favoring…
In this monograph we develop magnetic pseudodifferential theory for operator-valued and equivariant operator-valued functions and distributions from first principles. These have found plentiful applications in mathematical physics,…
Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry. Quantum Monte Carlo (QMC) methods have been applied very…