相关论文: Unique Quantum Stress Fields

We present a derivation of the stress field for an interacting quantum system within the framework of local density functional theory. The formulation is geometric in nature and exploits the relationship between the strain tensor field and…

We present a derivation of the stress field for an interacting quantum system within the framework of local density functional theory. The formulation is geometric in nature and exploits the relationship between the strain tensor field and…

The concept of "quantum stress (QS)" is introduced and formulated within density functional theory (DFT), to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal…

There has been an enduring interest and controversy about whether or not one can define physically meaningful energy density and stress fields, $e(\bf{r})$ and $\sigma_{\alpha \beta}(\bf{r})$, since the two forms of the kinetic energy,…

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 (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum…

Drawing on the theory of quantum mechanical stress, we introduce the stress density in density functional theory. In analogy with the Chetty-Martin energy density, the stress density provides a spatial resolution of the contributions to the…

We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…

We show that several important concepts of descriptive chemistry, such as atomic shells, bonding electron pairs and lone electron pairs, may be described in terms of {\it quantum stress focusing}, i.e. the spontaneous formation of…

Via the AdS/CFT correspondence, fundamental constraints on the entanglement structure of quantum systems translate to constraints on spacetime geometries that must be satisfied in any consistent theory of quantum gravity. In this paper, we…

One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory…

Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…

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…

The treatment of degenerate states within Kohn-Sham density functional theory (KS-DFT) is a problem of longstanding interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion…

Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…

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…

A quantum field theoretic formulation of the dynamics of the Contact Process on a regular graph of degree z is introduced. A perturbative calculation in powers of 1/z of the effective potential for the density of particles phi(t) and an…

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…

A novel method for deriving energy conditions in stable field theories is described. In a local classical theory with one spatial dimension, a local energy condition always exists. For a relativistic field theory, one obtains the dominant…

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 explains what TDDFT is, and how it differs from…