Related papers: Probability Density Functionals in Perturbation Th…
We propose a new formalism for quantum field theory which is neither based on functional integrals, nor on Feynman graphs, but on marked trees. This formalism is constructive, i.e. it computes correlation functions through convergent rather…
Functionals (i.e. functions of functions) are widely used in quantum field theory and solid-state physics. In this paper, functionals are given a rigorous mathematical framework and their main properties are described. The choice of the…
We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schr\"odinger equation with the wavefunction formalism. It is yet limited to small…
QFT approaches elaborated for treating quantum effects in time-dependent external electric fields are not directly applicable to time-independent nonuniform electric fields that are given by a step potential and their generalization for the…
Several complications arise in quantum field theory because of the infinite many degrees of freedom. However, the distinction between one-particle and many-particle effects -- mainly induced by the vacuum -- is not clear up to now. A field…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
We generalize the recently developped "internal" Density Functional Theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (as…
The density functional theory (DFT) is the most versatile electronic structure method used in quantum chemical calculations, and is increasingly applied in astrochemical research. This mini-review provides an overview of the applications of…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…
Reliable predictions of nuclear properties are needed as much to answer fundamental science questions as in applications such as reactor physics or data evaluation. Nuclear density functional theory is currently the only microscopic, global…
We obtain a positive probability distribution or Q-function for an arbitrary fermionic many-body system. This is different to previous Q-function proposals, which were either restricted to a subspace of the overall Hilbert space, or used…
The quantum theory of a harmonic oscillator with a time dependent frequency arises in several important physical problems, especially in the study of quantum field theory in an external background. While the mathematics of this system is…
We construct in a rigorous mathematical way interacting quantum field theories on a p-adic spacetime. The main result is the construction of a measure on a function space which allows a rigorous definition of the partition function. The…