相关论文: What can lattice DFT teach us about real-space DFT…

We study the Anderson lattice model with one f-orbital per lattice site as the simplest model which describes generic features of heavy fermion materials. The resistivity and magnetic susceptibility results obtained within dynamical mean…

Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…

Low lattice thermal conductivity is essential for high thermoelectric performance of a material. Lattice thermal conductivity is often computed using density functional theory (DFT), typically at a high computational cost. Training machine…

Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with…

The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…

In traditional finite-temperature Kohn-Sham density functional theory (KSDFT), the well-known orbitals wall restricts the use of first-principles molecular dynamics methods at extremely high temperatures. However, stochastic density…

A hybrid Kohn-Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated systems at mean-field computational cost. This approach…

The celebrated antiferromagnetic phase transition was realized in a most recent optical lattice experiment for 3D fermionic Hubbard model [Shao {\it et al}., Nature {\bf 632}, 267 (2024)]. Despite the great achievement, it was observed that…

Accurate first-principles calculations for the energies, charge distributions, and spin symmetries of many-electron systems are essential to understand and predict the electronic and structural properties of molecules and materials.…

A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…

We present numerical methods to solve the Generalized Hartree-Fock theory for fermionic systems in lattices, both in thermal equilibrium and out of equilibrium. Specifically, we show how to determine the covariance matrix corresponding to…

The formalism of Kohn and Sham uses a specific (model) hamiltonian which highly simplifies the many-electron problem to that of noninteracting fermions. The theorem of Hohenberg and Kohn tells us that, for a given ground state density, this…

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…

Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…

The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…

We extend Araki's well-known results on the equivalence of the KMS condition and the variational principle for equilibrium states of quantum lattice systems with short-range interactions, to a large class of models possibly containing…

This paper studies DFT models for homogeneous 1D materials in the 3D space. It follows our previous work about DFT models for homogeneous 2D materials in 3D. We show how to reduce the problem from a 3D energy functional to a 2D energy…

Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…

Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium…

In this review we provide a rigorous and self-contained presentation of one-body reduced density-matrix (1RDM) functional theory. We do so for the case of a finite basis set, where density-functional theory (DFT) implicitly becomes a 1RDM…