Related papers: Hartree-Fock & Density Functional Theory
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computation of momentum-space properties is addressed in relation to systems for which (near) exact Kohn-Sham (KS) and HF one-electron matrices are…
These are the lecture notes of the master's course "Quantum Computing", taught at Chalmers University of Technology every fall since 2020, with participation of students from RWTH Aachen and Delft University of Technology. The aim of this…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope,…
The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this…
Density functional theory (DFT) plays a pivotal role for the chemical and materials science due to its relatively high predictive power, applicability, versatility and computational efficiency. We review recent progress in machine learning…
We present an extensive review of the two-dimensional finite difference Hartree--Fock (FD HF) method, and present its implementation in the newest version of X2DHF, the FD HF program for atoms and diatomic molecules. The program was…
We demonstrate that the microscopic Time-dependent Hartree-Fock (TDHF) theory provides an important approach to shed light on the nuclear dynamics leading to the formation of superheavy elements. In particular, we discuss studying…
Studies of fragmentation and parton density functions are a core component of researchin high energy particle and nuclear physics. These quantities are inherently interestingas a probe of the quantum nature of the strong force and are also…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
We use two fundamental theoretical frameworks to study the finite-size (shell) properties of the unitary gas in a periodic box: 1) an ab initio Quantum Monte Carlo (QMC) calculation for boxes containing 4 to 130 particles provides a precise…
The progressive introduction of the flip teaching (FT) instructional model into higher education has accelerated in recent years. The FT methodology seems to be especially suitable for laboratory practice sessions: before the lab session…
Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…
This review is based on lectures given by the author at the Enrico Fermi Summer School in Varenna. It presents the basics of Density Functional Theory (DFT) for Fermi superfluids, with particular emphasis on nuclear systems. Special…
Lecture notes from the 2017 Les Houches Summer School on Effective Field Theories. The lectures covered introductory material on EFTs as used in high energy physics to compute experimentally observable quantities. Other lectures at the…
This is a set of lecture notes suitable for a Master's course on quantum computation and information from the perspective of theoretical computer science. The first version was written in 2011, with many extensions and improvements in…
This is an updated version of my PhD thesis, defended at the University of Waterloo on the 2nd of April 2025, uploaded to the ArXiv with the goal of reaching a wider audience. The thesis is divided into 5 chapters, respectively containing…
I summarize Density Functional Theory (DFT) in a language familiar to quantum field theorists, and introduce several apparently novel ideas for constructing {\it systematic} approximations for the density functional. I also note that, at…
Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…
Classical dynamical density functional theory (DDFT) has become one of the central modeling approaches in nonequilibrium soft matter physics. Recent years have seen the emergence of novel and interesting fields of application for DDFT. In…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…