Related papers: A mathematical perspective on density functional p…
Quantum mechanical calculations for material modelling using Kohn-Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for $N$ smallest eigenvector-eigenvalue pairs with $N$ proportional to the number…
We analyze a class of mean-field (MF) lattice-fermion Hamiltonians and construct the corresponding grand-canonical density operator for such system. New terms are introduced, which may be interpreted as local fugacities, molecular fields,…
A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…
Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…
We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed Complexity Reduction…
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…
In the present work, we start from a minimal Hamiltonian for Fermi systems where the s-wave scattering is the only low energy constant at play. Many-Body Perturbative approach that is usually valid at rather low density is first discussed.…
Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and…
The mean-field theory with the use of the slave-boson functional method is generalized to take account of the spin- and orbital-ordered state in the doubly degenerate Hubbard model. Some numerical calculations are presented of the…
Self-consistent-field (SCF) approximations formulated using Hartree-Fock (HF) or Kohn-Sham Density Functional Theory (KS-DFT) both have the potential to yield multiple solutions. However, the formal relationship between multiple solutions…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
We address low-density two-dimensional circular quantum dots with spin-restricted Kohn-Sham density functional theory. By using an exchange-correlation functional that encodes the effects of the strongly-correlated regime (and that becomes…
The effective action for the charge density and the photon field is proposed as a generalization of the density functional. A simple definition is given for the density functional, as the functional Legendre transform of the generator…
The exchange part of energy density of the linear Dirac--Hartree--Fock (DHF) model in symmetric nuclear matter is evaluated in a parameter--free closed form and expressed as density functional. After the rearranging terms the relativistic…
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
We consider small perturbations of a conformal iterated function system (CIFS) produced by either adding or removing some generators with small derivative from the original. We establish a formula, utilizing transfer operators arising from…
The sum-of-squares method can give rigorous lower bounds on the energy of quantum Hamiltonians. Unfortunately, typically using this method requires solving a semidefinite program, which can be computationally expensive. Further, the…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…