Related papers: Quantum Stress: Density Functional Theory Formulat…
We present an accurate and efficient formulation of the stress tensor for real-space Kohn-Sham Density Functional Theory (DFT) calculations. Specifically, while employing a local formulation of the electrostatics, we derive a linear-scaling…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
Accurate first-principles calculations for the energies, charge distributions, and spin symmetries of many-electron systems are essential to understand and predict the electronic and structural properties of molecules and materials.…
We introduce the concept of quantum weight as a fundamental property of insulating states of matter that is encoded in the ground-state static structure and measures quantum fluctuation in electrons' center of mass. We find a sum rule that…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
We present a consistent treatment of the quantum Hall effect within the electrostatic approximation. We derive the form of the density of states (DOS) which differs from the usual gaussian shape valid for non-interacting electrons. Below a…
In quantum field theory, there exist states in which the expectation value of the energy density for a quantized field is negative. These negative energy densities lead to many problems. Although quantum field theory introduces negative…
Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…
Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of…
This study introduces the quantum force wave equation (QFWE) as a general theory of quantum forces, a novel framework that redefines quantum forces as emergent phenomena arising from the interaction between quantum particles and curved…
Well defined quantum field theory (QFT) for the electroweak force including quantum electrodynamics (QED) and the weak force is obtained by considering natural unitary representations of a group $K\subset U(2,2)$, where $K$ is locally…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
A central problem in quantum condensed matter physics is the critical theory governing the zero temperature quantum phase transition between strongly renormalized Fermi-liquids as found in heavy fermion intermetallics and possibly high Tc…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
A conceptual difficulty in formulating the density functional theory of the fractional quantum Hall effect is that while in the standard approach the Kohn-Sham orbitals are either fully occupied or unoccupied, the physics of the fractional…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
Quantum Information is a new area of research which has been growing rapidly since last decade. This topic is very close to potential applications to the so called Quantum Computer. In our point of view it makes sense to develop a more…
Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic…