Related papers: "Adiabatic" Elastic Constants in Hubbard-Corrected…
To study crystals that contain heavy atoms, it is important to consider the relativistic effects, as electrons in orbitals close to the atom's nucleus can reach speeds comparable to that of light in a vacuum. In this study, we utilized the…
We develop a fundamental theory of the long-range electrostatic interactions in two-dimensional crystals by performing a rigorous study of the nonanalyticities of the Coulomb kernel. We find that the dielectric functions are best…
Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal…
Acousto-elasticity is concerned with the propagation of small-amplitude waves in deformed solids. Results previously established for the incremental elastodynamics of exact non-linear elasticity are useful for the determination of third-…
In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
Density-functional theory with on-site $U$ and inter-site $V$ Hubbard corrections (DFT+$U$+$V$) is a powerful and accurate method for predicting various properties of transition-metal compounds. However, its accuracy depends critically on…
Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is free of empirically tuned parameters, and (iii) exhibits low…
Density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated materials. A popular solution is to use the Hubbard corrections to treat strongly correlated…
An efficient method for computing the Landauer-Buettiker conductance of an open quantum system within DFT+U is presented. The Hubbard potential is included in electronic structure and transport calculations as a simple renormalization of…
This paper is concerned with the long-time dynamics of the nonlinear wave equation in one-space dimension, $$ u_{tt} - \delta^2 u_{xx} +V'(u) =0 \qquad x\in [0,1] $$ where $\delta>0$ is a parameter and $V(u)$ is a potential bounded from…
We present a first-principles study of the low-temperature rhombohedral phase of BaTiO$_3$ using Hubbard-corrected density-functional theory. By employing density-functional perturbation theory, we compute the onsite Hubbard $U$ for…
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…
Criteria of selecting strain and fitting schemes are proposed for the calculation of higher-order elastic constants more efficiently, robustly and accurately. As demonstrated by the third-order elastic constants (TOECs) of diamond, the…
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…
Quantum electrodynamics in 1 + 1D (QED2) shares intriguing properties with QCD, including confinement, string breaking, and interesting phase diagram when the non-trivial topological $\theta$-term is considered. Its lattice regularization…
In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter $U$ as in the LDA+$U$ method or mixed with a fraction…
The crystal structure of solid oxygen at low temperatures and at pressures up to 7 GPa is studied by theoretical calculations. In the calculations, the adiabatic potential of the crystal is approximated by a superposition of pair-potentials…
Electric quadrupole moments of the metastable nd3/2 and nd5/2 states of Ca+, Sr+, and Ba+ are calculated using the relativistic all-order method including all single, double, and partial triple excitations of the Dirac-Hartree-Fock wave…
We simulate the dynamics of paramagnetic colloidal particles that are placed above a magnetic hexagonal pattern and exposed to an external field periodically changing its direction along a control loop. The conformation of three colloidal…