82 research outputs found
Current-density functional theory of time-dependent linear response in quantal fluids: recent progress
Vignale and Kohn have recently formulated a local density approximation to
the time-dependent linear response of an inhomogeneous electron system in terms
of a vector potential for exchange and correlation. The vector potential
depends on the induced current density through spectral kernels to be evaluated
on the homogeneous electron-gas. After a brief review of their theory, the case
of inhomogeneous Bose superfluids is considered, with main focus on dynamic
Kohn-Sham equations for the condensate in the linear response regime and on
quantal generalized hydrodynamic equations in the weak inhomogeneity limit. We
also present the results of calculations of the exchange-correlation spectra in
both electron and superfluid boson systems.Comment: 12 pages, 2 figures, Postscript fil
Warming Up Density Functional Theory
Density functional theory (DFT) has become the most popular approach to
electronic structure across disciplines, especially in material and chemical
sciences. Last year, at least 30,000 papers used DFT to make useful predictions
or give insight into an enormous diversity of scientific problems, ranging from
battery development to solar cell efficiency and far beyond. The success of
this field has been driven by usefully accurate approximations based on known
exact conditions and careful testing and validation. In the last decade,
applications of DFT in a new area, warm dense matter, have exploded. DFT is
revolutionizing simulations of warm dense matter including applications in
controlled fusion, planetary interiors, and other areas of high energy density
physics. Over the past decade or so, molecular dynamics calculations driven by
modern density functional theory have played a crucial role in bringing
chemical realism to these applications, often (but not always) with excellent
agreement with experiment. This chapter summarizes recent work from our group
on density functional theory at non-zero temperatures, which we call thermal
DFT. We explain the relevance of this work in the context of warm dense matter,
and the importance of quantum chemistry to this regime. We illustrate many
basic concepts on a simple model system, the asymmetric Hubbard dimer
Using the local density approximation and the LYP, BLYP, and B3LYP functionals within Reference--State One--Particle Density--Matrix Theory
For closed-shell systems, the local density approximation (LDA) and the LYP,
BLYP, and B3LYP functionals are shown to be compatible with reference-state
one-particle density-matrix theory, where this recently introduced formalism is
based on Brueckner-orbital theory and an energy functional that includes exact
exchange and a non-universal correlation-energy functional. The method is
demonstrated to reduce to a density functional theory when the
exchange-correlation energy-functional has a simplified form, i.e., its
integrand contains only the coordinates of two electron, say r1 and r2, and it
has a Dirac delta function -- delta(r1 - r2) -- as a factor. Since Brueckner
and Hartree--Fock orbitals are often very similar, any local exchange
functional that works well with Hartree--Fock theory is a reasonable
approximation with reference-state one-particle density-matrix theory. The LDA
approximation is also a reasonable approximation. However, the Colle--Salvetti
correlation-energy functional, and the LYP variant, are not ideal for the
method, since these are universal functionals. Nevertheless, they appear to
provide reasonable approximations. The B3LYP functional is derived using a
linear combination of two functionals: One is the BLYP functional; the other
uses exact exchange and a correlation-energy functional from the LDA.Comment: 26 Pages, 0 figures, RevTeX 4, Submitted to Mol. Phy
The 2021 room-temperature superconductivity roadmap.
Designing materials with advanced functionalities is the main focus of contemporary solid-state physics and chemistry. Research efforts worldwide are funneled into a few high-end goals, one of the oldest, and most fascinating of which is the search for an ambient temperature superconductor (A-SC). The reason is clear: superconductivity at ambient conditions implies being able to handle, measure and access a single, coherent, macroscopic quantum mechanical state without the limitations associated with cryogenics and pressurization. This would not only open exciting avenues for fundamental research, but also pave the road for a wide range of technological applications, affecting strategic areas such as energy conservation and climate change. In this roadmap we have collected contributions from many of the main actors working on superconductivity, and asked them to share their personal viewpoint on the field. The hope is that this article will serve not only as an instantaneous picture of the status of research, but also as a true roadmap defining the main long-term theoretical and experimental challenges that lie ahead. Interestingly, although the current research in superconductor design is dominated by conventional (phonon-mediated) superconductors, there seems to be a widespread consensus that achieving A-SC may require different pairing mechanisms.In memoriam, to Neil Ashcroft, who inspired us all
The one dimensional Kondo lattice model at partial band filling
The Kondo lattice model introduced in 1977 describes a lattice of localized
magnetic moments interacting with a sea of conduction electrons. It is one of
the most important canonical models in the study of a class of rare earth
compounds, called heavy fermion systems, and as such has been studied
intensively by a wide variety of techniques for more than a quarter of a
century. This review focuses on the one dimensional case at partial band
filling, in which the number of conduction electrons is less than the number of
localized moments. The theoretical understanding, based on the bosonized
solution, of the conventional Kondo lattice model is presented in great detail.
This review divides naturally into two parts, the first relating to the
description of the formalism, and the second to its application. After an
all-inclusive description of the bosonization technique, the bosonized form of
the Kondo lattice hamiltonian is constructed in detail. Next the
double-exchange ordering, Kondo singlet formation, the RKKY interaction and
spin polaron formation are described comprehensively. An in-depth analysis of
the phase diagram follows, with special emphasis on the destruction of the
ferromagnetic phase by spin-flip disorder scattering, and of recent numerical
results. The results are shown to hold for both antiferromagnetic and
ferromagnetic Kondo lattice. The general exposition is pedagogic in tone.Comment: Review, 258 pages, 19 figure
Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids
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Potential functionals versus density functionals
Potential functional approximations are an intriguing alternative to density functional approximations. The potential functional that is dual to the Lieb density functional is defined and its properties are reported. The relationship between the Thomas-Fermi theory as a density functional and the theory as a potential functional is derived. The properties of several recent semiclassical potential functionals are explored, especially regarding their approach to the large particle number and classical continuum limits. The lack of ambiguity in the energy density of potential functional approximations is demonstrated. The density-density response function of the semiclassical approximation is calculated and shown to violate a key symmetry condition. © 2013 American Physical Society
Spurious interactions, and their correction, in the Ensemble-Kohn-Sham scheme for excited states
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