Related papers: Self-energy-functional theory
The article reviews recent developments in the theory of fluctuations and correlations of energy levels and eigenfunction amplitudes in diffusive mesoscopic samples. Various spatial geometries are considered, with emphasis on…
Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…
We describe conformal field theories, correlation functions of which satisfy equations of the two-dimensional fluid mechanics. Prediction for the energy spectrum is given, $E(k) \sim k^{-25/7}$.
In this thesis we study energy forms. These are quadratic forms on the space of real-valued measurable $m$-a.e. determined functions $$E:L^0(m) \to [0,\infty],$$ which assign to a measurable function $f$ its energy $E(f)$. Their two…
Time-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems. They are employed in wave-function, density-functional, and…
The exact wave functions, which describe the states of an electron, bound in the image potential, and the magnetic field, which is perpendicular to surface of a metal, are obtained. The correction terms to the energy of an electron in the…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
The dynamical fluctuations in approaches such as dynamical mean-field theory (DMFT) allow for the self-consistent optimization of a local fragment, hybridized with a true correlated environment. We show that these correlated environmental…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and atomic forces to the variation of the…
Two equations are constructed which reflect, for fermions moving independently in a spherical harmonic potential, a differential virial theorem and a relation between the turning points of kinetic energy and particle densities. These…
Recent years have seen the development of two types of non-local extensions to the single-site dynamical mean field theory. On one hand, cluster approximations, such as the dynamical cluster approximation, recover short-range…
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extract scattering amplitudes from the susceptibility are derived…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
We argue that the success of DFT can be understood in terms of a semiclassical expansion around a very specific limit. This limit was identified long ago by Lieb and Simon for the total electronic energy of a system. This is a universal…
We formally extend the energy landscape approach for the thermodynamics of liquids to account for saddle points. By considering the extensive nature of macroscopic potential energies, we derive the scaling behavior of saddles with system…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
In a previous paper, the convergence of the effective field theory approach of Furnstahl, Serot and Tang to the nuclear many-body problem was studied by applying it to selected doubly-magic, and neighboring single-particle and single-hole,…