Related papers: Combined energy -- diffraction data refinement of …
A detailed study of charged current quasielastic neutrino and antineutrino scattering cross sections on a $^{12}$C target with no pions in the final state is presented. The initial nucleus is described by means of a realistic spectral…
We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method can be viewed as a non-trivial extension of the Kohn-Sham…
Light-matter interactions are of fundamental scientific and technological interest. Ultrafast electron microscopy and diffraction with combined femtosecond-nanometer resolution elucidate the laser-induced dynamics in structurally…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
An alternative methodology to investigate indirect polyatomic processes with quasi-classical trajectories is proposed, which effectively avoids any binning or weighting procedure while provides rovibrational resolution. Initial classical…
We apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contains lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we…
A theory is presented for a novel recursion method for O(N) ab initio tight-binding calculations. A long-standing problem of generalizing the recursion method to a non-orthogonal basis, which is a crucial step to make the recursion method…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the…
Our understanding of physical properties of quasicrystals owes a great deal to studies of tight-binding models constructed on quasiperiodic tilings. Among the large number of possible quasiperiodic structures, two dimensional tilings are of…
Diffraction images with continuous rotation symmetry arise from amorphous systems, but also from regular crystals when investigated by powder diffraction. On the theoretical side, pinwheel patterns and their higher dimensional…
We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$…
In this study, we develop a conditional diffusion model that proposes the optimal process parameters and predicts the microstructure for the desired mechanical properties. In materials development, it is costly to try many samples with…
We have revisited Cooper's one pair problem of calculating the binding energy for two electrons, experiencing an attractive interaction near the Fermi surface, in case of quasi one dimensional lattice system. Though it is a generalized…
We consider a 1D periodic atomistic model, for which we formulate and analyze an adaptive variant of a quasicontinuum method. We establish a posteriori error estimates for the energy norm and for the energy, based on a posteriori residual…
In recent years intercalated and pillared graphitic systems have come under increasing scrutiny because of their potential for modern energy technologies. While traditional \emph{ab initio} methods such as the LDA give accurate geometries…
Until recently, it was textbook knowledge that the diffusion coefficients could not be estimated in a multi-component system following the widely practised diffusion couple method. The recently proposed constrained diffusion couple methods…
The focus of this paper is on the concurrent reconstruction of both the diffusion and potential coefficients present in an elliptic/parabolic equation, utilizing two internal measurements of the solutions. A decoupled algorithm is…
Quantum corrections to Thomas-Fermi (TF) theory are investigated for noninteracting one-dimensional fermions with known uniform semiclassical approximations to the density and kinetic energy. Their structure is analyzed, and contributions…