First-Principles Determination of the Ground-State Structure of LiBH4
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The quantum oscillatory magnetization M(B) and chemical potential l(B) of a two-dimensional (2D) electron system provide important and complementary information about its ground state energy at low temperature T. We developed a technique that provides both ...
Metal cations often play an important role in shaping the three-dimensional structure of peptides. As an example, the model system AcPheAla5LysH+ is investigated in order to fully understand the forces that stabilize its helical structure. In particular, t ...
We present an approach to the DFT+U method (density functional theory + Hubbard model) within which the computational effort for calculation of ground-state energies and forces scales linearly with system size. We employ a formulation of the Hubbard model ...
We study the structural evolution of Sr3Ir2O7 as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from tetragonal to monoclinic symme ...
In this paper we establish the existence of certain classes of solutions to the energy critical nonlinear wave equation in dimensions 3 and 5 assuming that the energy exceeds the ground state energy only by a small amount. No radial assumption is made. We ...
In this presentation, we wish to provide an overview of the spectral features for the self-adjoint Hamiltonian of the three-dimensional isotropic harmonic oscillator perturbed by either a single attractive delta-interaction centered at the origin or by a p ...
St Petersburg Natl Research Univ Information Technologies, Mech & Optics2016
With the direct measurement of the quantum oscillatory magnetization M of a two-dimensional electron system (2DES) in an InGaAs/InP asymmetric quantum well we discover a frequency anomaly of the de Haas–van Alphen effect which is not consistent with existi ...
In this paperwe obtain a global characterization of the dynamics of even solutions to the one-dimensional nonlinear Klein–Gordon (NLKG) equation on the line with focusing nonlinearity |u|p−1u, p > 5, provided their energy exceeds that of the ground state o ...
X-ray absorption spectra of fac-[ReBr(CO)(3)(bpy)] near the Re L-3- and Br K-edges were measured in a steady-state mode as well as time-resolved at 630 ps after 355 nm laser pulse excitation. Relativistic spin-orbit time-dependent density functional theory ...
Motivated by some inconsistencies in the way quantum fluctuations are included beyond the classical treatment of hard-core bosons on a lattice in the recent literature, we revisit the large-S semiclassical approach to hard-core bosons on the square lattice ...
