Related papers: Canonical density matrix perturbation theory
Thermal properties of low-density neutron matter are investigated by determinantal quantum Monte Carlo lattice calculations on 3+1 dimensional cubic lattices. Nuclear effective field theory (EFT) is applied using the pionless single- and…
The calculation of the optical properties of hot dense plasmas with a model that has self-consistent plasma physics is a grand challenge for high energy density science. Here we exploit a recently developed electronic structure model that…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
An accurate description of nuclear matter starting from free-space nuclear forces has been an elusive goal. The complexity of the system makes approximations inevitable, so the challenge is to find a consistent truncation scheme with…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
The Quark--Meson--Coupling (QMC) model self-consistently relates the dynamics of the internal quark structure of a hadron to the relativistic mean fields arising in nuclear matter. It offers a natural explanation to some open questions in…
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems.…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
Kohn-Sham density functional theory (KS-DFT) is a powerful method to obtain key materials' properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To…
We present an algorithm and its parallel implementation for solving a self consistent problem as encountered in Hartree Fock or Density Functional Theory. The algorithm takes advantage of the sparsity of matrices through the use of local…
We present a perturbative approach within the scope of Kohn-Sham density functional theory (DFT). The method is based on the exact exchange-only optimized effective potential method, and correlation is included via perturbation expansion…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
We derive and analyze the perturbation series for the classical effective action in quantum statistical mechanics, treated as a toy model for the dimensionally reduced effective action in quantum field theory at finite temperature. The…
In most realistic models for quantum chaotic systems, the Hamiltonian matrices in unperturbed bases have a sparse structure. We study correlations in eigenfunctions of such systems and derive explicit expressions for some of the correlation…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
It is shown how quantum field theory at finite temperature can be used to set up self-consistent and gauge invariant equations for cosmological perturbations sustained by an ultrarelativistic plasma. While in the collisionless case, the…
We derive the equation of state for hot nuclear matter using Walecka model in a nonperturbative formalism. We include here the vacuum polarisation effects arising from the nucleon and scalar mesons through a realignment of the vacuum. A…