Related papers: Deriving density-matrix functionals for excited st…
We propose an efficient stochastic method to implement numerically the Bogolubov approach to study finite-temperature Bose-Einstein condensates. Our method is based on the Wigner representation of the density matrix describing the non…
Modern density functional approximations achieve moderate accuracy at low computational cost for many electronic structure calculations. Some background is given relating the gradient expansion of density functional theory to the WKB…
We give a variational formulation of classical statistical mechanics where the one-body density and the local entropy distribution constitute the trial fields. Using Levy's constrained search method it is shown that the grand potential is a…
We investigate the Bose-Einstein condensation of fermionic pairs in a two-dimensional uniform two-component Fermi superfluid obtaining an explicit formula for the condensate density as a function of the chemical potential and the energy…
The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functional. This basis-set correction density functional…
We establish necessary and sufficient conditions for the N-representability of the universal one-electron reduced density matrix functional. Functionals satisfying these conditions are guaranteed to yield variational upper bounds on the…
The treatment of degenerate states within Kohn-Sham density functional theory (KS-DFT) is a problem of longstanding interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…
We use ab initio electronic-structure methods to investigate random-matrix theory (RMT) universality in molecular electronic structure. Using single-reference electronic structure methods, including Hartree-Fock, configuration-interaction…
We use the density-matrix renormalization group method to investigate ground-state and dynamic properties of the one-dimensional Bose-Hubbard model, the effective model of ultracold bosonic atoms in an optical lattice. For fixed maximum…
Ground-state electronic structure calculations using Kohn-Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quantum chemistry and condensed matter…
Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-\textit{independent} extension of density-functional theory (DFT) which allows to compute excited-state energies via the derivatives of the ensemble energy…
Classical density functional theory (DFT) is the primary method for investigations of inhomogeneous fluids in external fields. It requires the excess Helmholtz free energy functional as input to an Euler-Lagrange equation for the one-body…
An approximate analytical scheme of the dynamical mean field theory (DMFT) is developed for the description of the electron (ion) lattice systems with Hubbard correlations within the asymmetric Hubbard model where the chemical potentials…
Reduced density matrix functional theory (RDMFT) calculations are usually implemented in a decoupled manner, where the orbital and occupation optimizations are repeated alternately. Typically, orbital updates are performed using the unitary…
General theory in case of homogenous Bose-Einstein condensed systems with spinor condensate is presented for the correlation functions of density and spin fluctuations and for the one-particle propagators as well. The random phase…
We present a unified perspective on Dynamical Mean Field Theory (DMFT), Density-Matrix Embedding Theory (DMET) and Rotationally Invariant Slave Bosons (RISB). We show that DMET can be regarded as a simplification of the RISB method where…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…
Based on the collective variables representation with the Hermitian form of Bogoliubov-Zubarev Hamiltonian the self-consistent oscillator model of a ground state and excited states of Bose liquid has been proposed. The new method of…