Related papers: Canonical density matrix perturbation theory
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
We present simple equations for a canonical-basis formulation of the time-dependent Hartree-Fock-Bogoliubov (TDHFB) theory. The equations are obtained from the TDHFB theory with an approximation that the pair potential is assumed to be…
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…
An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition…
Parametric correlations are studied in several classes of covariant density functional theories (CDFTs) using a statistical analysis in a large parameter hyperspace. In the present manuscript, we investigate such correlations for two…
We present a variational formulation of Time-Dependent Density Functional Theory similar to the constrained-search variational formulation of ground-state density-function theory. The formulation is applied to justify the time-dependent…
We compute the vacuum polarisation correction to the binding energy of nuclear matter in the Walecka model using a nonperturbative approach. We first study such a contribution as arising from a ground state structure with baryon-antibaryon…
A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…
The understanding of the interaction of nucleons in nuclear and neutron-rich matter at non-zero temperature is important for a variety of applications ranging from heavy-ion collisions to nuclear astrophysics. In this papre we apply the…
A density functional theory based two-terminal scattering formalism that includes spin-orbit coupling and spin non-collinearity is described. An implementation using tight-binding muffin-tin orbitals combined with extensive use of sparse…
We study relativistic nuclear matter in the $\sigma - \omega$ model including the ring-sum correlation energy. The model parameters are adjusted self-consistently to give the canonical saturation density and binding energy per nucleon with…
The density dependent relativistic hadron field (DDRH) theory is applied to strongly asymmetric nuclear matter and finite nuclei far off stability. A new set of in-medium meson-nucleon vertices is derived from Dirac-Brueckner Hartree-Fock…
We develop a theory describing the effects of many-particle Coulomb correlations on the coherent ultrafast nonlinear optical response of semiconductors and metals. Our approach is based on a mapping of the nonlinear optical response of the…
The temperature dependence of most solid-state properties is dominated by lattice vibrations, but metals display notable purely electronic effects at low temperature, such as the linear specific heat and the linear entropy, that were…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
Real time, density matrix based, time dependent density functional theory proceeds through the propagation of the density matrix, as opposed to the Kohn-Sham orbitals. It is possible to reduce the computational workload by imposing spatial…
Fusion cross-sections are computed for the $^{40}$Ca$+^{40}$Ca system over a wide energy range with two microscopic approaches where the only phenomenological input is the Skyrme energy density functional. The first method is based on the…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear…