Related papers: Quantum Stress: Density Functional Theory Formulat…

A partial differential eigenvalue equation for the density displacement fields associated with electronic excitations is derived in the framework of density functional theory. Our quantum fluid-dynamical approach is based on a variational…

Warm dense matter (WDM) -- an exotic state of highly compressed matter -- has attracted high interest in recent years in astrophysics and for dense laboratory systems. At the same time, this state is extremely difficult to treat…

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…

We compute the non-equilibrium stress tensor induced by a heavy quark moving through weakly coupled QCD plasma at the speed of light and compare the result to N = 4 Super Yang Mills theory at strong coupling. The QCD Boltzmann equation is…

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…

The origin of the correlation between surface reactivity and quantum-size effects, observed in recent experiments on the oxidation of ultrathin magnesium films, is addressed by means of ab-initio calculations and model predictions. We show…

Understanding the thermodynamic properties of many-body quantum systems and their emergence from microscopic laws is a topic of great significance due to its profound fundamental implications and extensive practical applications. Recent…

This dissertation addresses two aspects of the theory and simulation of stress-diffusion coupling in semiconductors. The first part is a study of the role of kinetics in the formation of pits in stressed thin films. The second part…

This is a review of recent work on quantum fluctuations of the electric field and of stress tensor operators and their physical effects. The probability distribution for vacuum fluctuations of the electric field is Gaussian, but that for…

Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…

We propose an in-silico experiment to introduce classical density functional theory (cDFT). Den- sity functional theories, whether quantum or classical, rely on abstract concepts that are non- intuitive. However, they are at the heart of…

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…

Bulk magnetism in solids is fundamentally quantum mechanical in nature. Yet in many situations, including our everyday encounters with magnetic materials, quantum effects are masked, and it often suffices to think of magnetism in terms of…

Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…

Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…

The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. The Kohn-Sham equations are solved numerically for different values of electron densities and filling factors. The critical…

We consider two theorems formulated in the derivation of the Quantum Hamilton-Jacobi Equation from the EP. The first one concerns the proof that the cocycle condition uniquely defines the Schwarzian derivative. This is equivalent to show…

We investigate the impact of the quantum effects of protons on the electronic structure of high-pressure H$_3$S, a benchmark hydrogen-rich superconductor with a critical temperature ($T_c$) exceeding 200 K. Using Nuclear-Electronic Orbital…

Quasisymmetry (QS) provides a novel route to understand and control near-degeneracies, Berry curvature, optical selection rules, and symmetry-protected phenomena in quantum materials. Here we give physical interpretations of the emergence…

Building on our recent study [https://doi.org/10.1021/acs.jpclett.3c02052, J. Phys. Chem. Lett. 14, 8780 (2023)], we explore the generalization of the ground-state Kohn-Sham (KS) formalism of density-functional theory (DFT) to the (singlet)…