Related papers: Accelerating Hartree-Fock and Density Functional T…
We present a new class of fast polylog-linear algorithms based on the theory of structured matrices (in particular low displacement rank) for integrating tensor fields defined on weighted trees. Several applications of the resulting fast…
In this paper we consider the problem of finding $\epsilon$-approximate stationary points of convex functions that are $p$-times differentiable with $\nu$-H\"{o}lder continuous $p$th derivatives. We present tensor methods with and without…
The proposed article aims at offering a comprehensive tutorial for the computational aspects of structured matrix and tensor factorization. Unlike existing tutorials that mainly focus on {\it algorithmic procedures} for a small set of…
Spontaneous fission barriers, quadrupole inertia, and zero-point quadrupole-energy corrections are calculated for 252,256,258Fm in the framework of the self-consistent Skyrme-Hartree-Fock+BCS theory. Two ways of computing dynamical inertia…
We discuss the conservation of angular momentum in nuclear time-dependent Hartree-Fock calculations for a numerical representation of wave functions and potentials on a three-dimensional cartesian grid. Free rotation of a deformed nucleus…
A thesis providing a pedagogical introduction to the problem of achieving self-consistency in density functional theory. Contained is an introduction to the framework of Kohn-Sham density functional theory, leading then to the…
We use a fully self-consistent Hartree$-$Fock (HF) based continuum random phase approximation (CRPA) to calculate strength functions $S(E)$ and transition densities $\rho_t(r)$ for isoscalar giant resonances with multipolarities $L = 0$, 1…
Microscopic input to a universal nuclear energy density functional can be provided through the density matrix expansion (DME), which has recently been revived and improved. Several DME implementation strategies are tested for neutron drop…
We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz…
To apply the Hubbard-corrected density-functional theory for predicting some known materials' properties, the Hubbard parameters are usually so tuned that the calculations give results in agreement with some experimental data and then one…
We develop a time-dependent Hartree-Fock approximation that is appropriate for Bose-condensed systems. Defining a {\it depletion Green's function} allows the construction of condensate and depletion particle densities from eigenstates of a…
As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…
Recent advances in IoT and biometric sensing technologies have led to the generation of massive and high-dimensional tensor data, yet achieving accurate and efficient low-rank approximation remains a major challenge. Most existing tensor…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…
The derivation of the Hartree equation from many-body systems of Bosons in the mean field limit has been very intensively studied in the last couple of years. However, very few results exist showing convergence of the k-th marginal of the…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
We present an algorithm and implementation of integral-direct, density-fitted Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2) for periodic systems. The new code eliminates the formerly prohibitive storage…
We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…
In periodic systems, the Hartree-Fock (HF) exchange energy exhibits the slowest convergence of all HF energy components as the system size approaches the thermodynamic limit. We demonstrate that the recently proposed staggered mesh method…