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The problem of motion of a single electron interacting with a periodic lattice of two-level systems is investigated within a spinless fermion model. The Green's function is calculated in a single-site dynamical coherent potential…
The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…
We construct and thoroughly study a new integrable example of the AdS/CFT correspondence with Schr\"{o}dinger symmetry. On the gravity side, the supergravity solution depends on two parameters and is obtained by marginally deforming the…
We present results of systematic calculations of the isospin-symmetry-breaking corrections to the superallowed I=$0+,T=1 --> I=0+,T=1 beta-decays, based on the self-consistent isospin- and angular-momentum-projected nuclear density…
This paper considers a steady-state crack propagating along an interface between dissimilar orthotropic materials under an asymmetric load. Although most of the known results so far deal with symmetric loading, it has been shown recently…
The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is…
To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
Map-centric SLAM utilizes elasticity as a means of loop closure. This approach reduces the cost of loop closure while still provides large-scale fusion-based dense maps, when compared to the trajectory-centric SLAM approaches. In this…
Existing hybrid Level Set / Front Tracking methods have been developed for structured meshes and successfully used for efficient and accurate simulations of complex multiphase flows. This contribution extends the capability of hybrid Level…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
The spin density wave (SDW) state of the uniform electron gas is investigated in the exact exchange approximation of noncollinear spin density functional theory (DFT). Unlike in Hartree-Fock theory, where the uniform paramagnetic state of…
An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functional theory, for any hybrid-exchange density functional. The…
We review two analytical approaches in Dynamical Mean-Field Theory (DMFT) based on a perturbation theory expansion over the electron hopping to and from the self consistent environment. In the first approach the effective single impurity…
Group IV heavy elements atomic layers are expected to show an interesting physical properties due to their large spin-orbit coupling (SOC). Using density functional theory (DFT) calculations with/without SOC we investigate the variation of…
A planar crack generically segments into an array of "daughter cracks" shaped as tilted facets when loaded with both a tensile stress normal to the crack plane (mode I) and a shear stress parallel to the crack front (mode III). We…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…