Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

First-principles studies on the intrinsic mechanical properties of various materials and
systems through ab initio tensile and shear testing simulations based on density-functional …

The direct calculation of the elastic and piezoelectric tensors of solids can be accomplished
by treating homogeneous strain within the framework of density-functional perturbation …

Time-dependent density-functional theory (TDDFT) extends the basic ideas of ground-state
density-functional theory (DFT) to the treatment of excitations and of more general time …

The local kinetic energy and the closely related local electronic stress tensor are commonly
used to elucidate chemical bonding patterns, especially for covalent bonds. We use three …

While planewave DFT methods offer capabilities to calculate the relative stabilities and
many physical properties exhibited by solid state structures, their detailed numerical output …

We formulate equations of motion and conservation laws for a quantum many-body system
in a co-moving Lagrangian reference frame. It is shown that generalized inertia forces in the …

We present first-principle calculations on symmetric tilt grain boundaries (GBs) in bcc Fe.
Using density functional theory (DFT), we studied the structural, electronic and magnetic …

We have investigated microscopic distributions of the electric-field-induced stress
components for diamond/c-BN (110) superlattices with ab initio calculations. At zero electric …

Atomic size effects have long played a role in our empirical understanding of inorganic
crystal structures. At the level of electronic structure calculations, however, the contribution of …