Density functional theory ( DFT ) methods are often considered to be ab initio methods for determining the molecular electronic structure, even though many of the most common functionals use parameters derived from empirical data, or from more complex calculations.

C < sub > 60 </ sub > with isosurface of ground state electron density as calculated with Density functional theory | DFT

* Density functional theory

Density functional theory ( DFT ) is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure ( principally the ground state ) of many-body systems, in particular atoms, molecules, and the condensed phases.

* Density functional theory

* Density functional theory

* Amsterdam Density Functional, a computer program for performing density functional theory electronic structure calculations

Density functional methods have been applied to investigate the transimination reaction, and the results have shown that the reaction involves three sequential steps: ( i ) formation of a tetrahedral intermediate with the active site lysine and the amino substrate bonded to the PLP cofactor ; ( ii ) nondirect proton transfer between the amino substrate and the lysine residue ; and ( iii ) formation of the external aldimine after the dissociation of the lysine residue.

Density functional theory simulations predict that depositing certain adatoms on graphene can render it piezoelectrically responsive to an electric field applied in the vertical ( i. e. out-of-plane ) direction.

# REDIRECT Density functional theory

* Density functional theory

* Point defects in transition metals: Density functional theory calculations have been performed to study the systematic trends of point defect behaviours in bee transition metals.

Recently the DNA fluorescent probe, Thiazole Orange ( TO ) has been effectively modeled, using the Density Functional Theory ( DFT ) with the M06-2X functional coupled with the Polarisable Continuum model ( PCM ).

Category: Density functional theory

Category: Density functional theory

Category: Density functional theory

Amsterdam Density Functional ( ADF ) is a program for first-principles electronic structure calculations that makes use of density functional theory ( DFT ).

* Density functional theory: quadrature, new functionals and molecular properties.

Category: Density functional theory

Category: Density functional theory

: Density operators are those that are in the closure of the convex hull of the one-dimensional orthogonal projectors.

The two main nuclear porosity logs are the Density and the Neutron log.

The pins are spaced at horizontally and vertically, in what is called High Density.

" This variable relation of the basic motive of Density 21. 5 to the harmonic structure of the piece, and its function in articulating and clarifying the formal design, are exactly what we would expect and take for granted in the relation between motive and background in traditional tonal music.

# Density matrices are specified to have trace 1, so Φ has to preserve the trace.

Density, Bulk Density, or Wet Density,, are different names for the density of the mixture, i. e., the total mass of air, water, solids divided by the total volume of air water and solids ( the mass of air is assumed to be zero for practical purposes ):

Density adjustments at different temperatures, corrections for soda-lime glass expansion and contraction and meniscus corrections for opaque oils are detailed in the Petroleum Measurement Tables, details of usage specified in ASTM D1250.

Most commonly, the plastic used to make bin bags is the rather soft and flexible LDPE ( Low Density Polyethylene ) or, for strength, LLDPE ( Linear Low Density Polyethylene ) or HDPE ( High Density Polyethylene ) are sometimes used.

These may be heuristics-based such as the Extended Kalman Filter or the Assumed Density Filters described in Peter S. Maybeck's book or more methodologically driven such as the projection filters introduced by Damiano Brigo, Bernard Hanzon and François Le Gland, some sub-families of which are shown to coincide with the Assumed Density Filters.

Two examples of the study of sources and sinks are Electroencephalography ( EEG ) and Current Source Density Analysis ( extracellular field potentials ).

So by reducing the number of tracks used and thus capacity, it was possible to further reduce cost-in contrast to Double Density drives used e. g. in IBM PC computers of the day which saved 180 kB on one side ( by using a 40 tracks format ).

In 1989 he and Yang published Density Functional Theory of Atoms and Molecules, now considered the basic textbook on DFT.

Density contrasts can also cause small-scale faulting, even while sedimentation goes on ( syn-sedimentary faulting ).

SWP Microcomputer Products of Arlington, TX ( formerly Software Publishers ) provided the Bigboard Dual Density upgrade, which provided both hardware and software to allow the Big Board I to use dual density formats on its drives.

A book, ' The Fundamentals of Density Functional Theory ' written by H. Eschrig, contains detailed mathematical discussions on the DFT ; there is a difficulty for N-particle system with infinite volume ; however, we have no mathematical problems in finite periodic system ( torus ).

In 1974 – 75, Lee published several papers on " A New Form of Matter in High Density ", which led to the modern field of RHIC physics, now dominating the entire high energy nuclear physics field.

All drives can read and write 1. 44 MB and 720 KiB MFM floppies, as used on PCs, Apple Macintoshes ( High Density format only, see below ), and many workstations.

" Density of rational points on commutative group varieties and small transcendence degree ", http :// arxiv. org / pdf / 1011. 3368v5

DE-15 is also conventionally called RGB connector, D-sub 15, mini sub D15, mini D15, DB-15, HDB-15, HD-15 or HD15 ( High Density, to distinguish it from the older and less flexible DE-9 connector used on some older VGA cards, which has the same shell size but only two rows of pins ).

The two also worked together on a paper in gravitational theory, ' Evaluation of the Cosmic Density Parameter, Omega ', concerning the component of omega due to mass.

He currently works developing filesystems for Ultra Density Optical disks on Linux-based servers.

Algorithms were developed based on Probability Hypothesis Density ( PHD ) filtering techniques.

Allmusic's Sean Hickey says, " According to the composer, Density 21. 5 is based on two melodic ideas — one modal, one atonal — and all of the subsequent material is generated from these two themes.

; Density dependent dispersal: Density dependent or active dispersal for many animals largely depends on factors such as local population size, resource competition, habitat quality, and habitat size.

In 2007 Vagrant formed another imprint label, Density Records, which will release heavier material than has traditionally been released on the label.

* Density on a manifold

Hebden's first solo release was the 1997 single " Double Density ", released on the Output label under the artist name 4T Recordings.

*" Density Stratification ", part of an educational website Water on the Web operated by the University of Minnesota, Duluth.

Density matrices acting on H < sub > A </ sub > only constitute a proper subset of the operators on H < sub > A </ sub > and same can be said for system B.

* Ultra Density Optical, a disk format for data storage able to store 60GB on 5. 25 " optical disk using blue laser technology.

Density also generally has a fairly direct effect on the performance within a particular medium, as well as price.