相关论文: Self-Consistent Implementation of Kohn-Sham Adiaba…

The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron hamiltonian, this same operator…

In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a recently proposed approximation based on the density-functional theory of so-called strictly correlated electrons (SCE). We map out the…

The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…

We study effective actions for simultaneous breaking of space-time and internal symmetries. Novel features arise due to the mixing of Goldstone modes under the broken symmetries which, in contrast to the usual Adler's zero, leads to…

We formulate a set of equations that facilitate an exact numerical solution of the Kohn-Sham potential for a finite Hubbard chain with nearest neighbour hopping and arbitrary site potentials. The approach relies on a mapping of the…

Density Functional Theory has long struggled to obtain the exact exchange-correlational (XC) functional. Numerous approximations have been designed with the hope of achieving chemical accuracy. However, designing a functional involves…

We consider superconductivity in a system with $N$ Fermi surfaces, including intraband and interband effective electron-electron interactions. The effective interaction is described by an $N \times N$ matrix whose elements are assumed to be…

In communication networks, optimization is essential in enhancing performance metrics, e.g., network utility. These optimization problems often involve sum-of-products (or ratios) terms, which are typically non-convex and NP-hard, posing…

This work investigates the transient and dynamical behavior of hybrid AC/DC systems using dual-port grid-forming (GFM) control. A generalized modeling framework for hybrid AC/DC networks is first introduced that accounts for converter,…

Theory of superconductivity in two-band non-adiabatic systems with strong electron correlations in the linear approximation over non-adiabaticity is built in the article. Having assumed weak electron-phonon interaction analytical…

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…

We study the contact terms that appear in the correlation functions of exactly marginal operators using the AdS/CFT correspondence. It is known that CFT with an exactly marginal deformation requires the existence of the contact terms with…

Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in…

We present a study of the variation of total energies and excitationenergies along a range-separated adiabatic connection. This connectionlinks the non-interacting Kohn-Sham electronic system to the physicalinteracting system by…

We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…

The second-order Green's function method (GF2) was shown recently to be an accurate self-consistent approach for electronic structure of correlated systems since the self-energy accounts for both the weak and some of the strong correlation.…

Presented in this thesis are a set of projects which lie at the intersection between strong correlations and topological phases of matter. The first of these projects is a treatment of an infinite dimensional generalization of the SSH model…

Functional connectivity analysis is an important tool for characterizing interactions among brain regions, particularly in studies of neurodegenerative disorders such as Alzheimer's disease (AD). Gaussian graphical models (GGMs) provide a…

We study a simple but useful test for neural exchange-correlation (XC) functionals: can a neural model reproduce an established XC functional when it is used self-consistently? We call this test functional cloning. The model is trained at…

Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…