Computational chemistry: a preview oI density Iunctional theory

Vijay Kumar
*
and Niraj Upadhyay
Department of Chemistery, Lovely Professional University, Phagwara, 144402, PB, India
Abstract
There have been important developments in recent years with regarding to computer use in chemistry; larger molecules can be
studied not only in vacuum but also in a solvent or in crystal. There are number oI soItwares have been used in chemistry to
Iacilitate or backup the experimental work and to solve the problems regarding the bulky molecules which looks impossible
without computers. In current review we have discussed about the most popular Density Functional Theory (DFT) method
applications in chemistry namely. We have study about development trends or historic trends oI DFT, most common soItware
use in DFT study and the role oI DFT in chemistry. We conclude that DFT is Iacilitating the chemistry by numerous ways
especially Ior structural and conIiguration assignments oI complex molecules
2013 Elsevier Science. All rights reserved.
Keywords: Density Functional Theory, DFT softwares, DFT and chemistry, Structural analysis by DFT.
1. Introduction
From last 2 decades computer applications have Iacilitates each and every aspects oI liIe. There have been
important developments in recent years with regarding to computer use in chemistry; larger molecules can be
studied not only in vacuum but also in a solvent or in crystal |1,2|. In chemistry point oI views some oI the
computational methods include quantum mechanics (ab initio and density Iunctional theories) and molecular
mechanics (docking, molecular dynamics, and protein Iolding) have Iacilitated sciences Iield equally |1-5|.
Among these soItwares density Iunction theory soItware is very popular in the Iield oI chemistry and having wide
applications in net shell, DFT is among the most popular and versatile methods available in condensed-matter
physics, computational physics, and computational chemistry |1-5|.
DFT has been very popular Ior calculations in solid state physics since the 1970s. In many cases the results oI
DFT calculations Ior solid-state systems agreed quite satisIactorily with experimental data. Also, the
computational costs were relatively low when compared to traditional ways which were based on the complicated
many-electron waveIunction, such as Hartree-Fock theory and its descendants. However, DFT was not
considered accurate enough Ior calculations in quantum chemistry until the 1990s, when the approximations used
in the theory were greatly reIined to better model the exchange and correlation interactions. DFT is now a leading
method Ior electronic structure calculations in chemistry and solid-state physics |4,5|. Fault Tolerant System.
Fig 1. DFT publications increment aIter 1990`s.
DFT methods are oIten considered to be ab initio methods Ior determining the molecular electronic structure,
even though many oI the most common Iunctional use parameters derived Irom empirical data, or Irom more
Proceedings oIInternational ConIerence on Computing Sciences
WILKES100 ICCS 2013
ISBN: 978-93-5107-172-3
504 Elsevier Publications, 2013
*
Corresponding author. Vijay Kumar
Vijay Kumar, Niraj Upadhyay
complex calculations. In DFT, the total energy is expressed in terms oI the total one-electron density rather than
the wave Iunction. In this type oI calculation, there is an approximate Hamiltonian and an approximate
expression Ior the total electron density. DFT methods can be very accurate Ior little computational cost. Some
methods combine the density Iunctional exchange Iunctional with the HartreeFock exchange term and are
known as hybrid Iunctional methods |6|. There are roughly three types, or categories, oI density Iunctional
methods. Local density approximation (LDA) methods assume that the density oI the molecule is uniIorm
throughout the molecule, and is typically not a very popular or useIul method. Gradient corrected (GC) methods
look to account Ior the non-uniIormity oI the electron density. Hybrid methods, as the name suggests, attempt to
incorporate some oI the more useIul Ieatures Irom ab initio methods (speciIically Hartree-Fock methods) with
some oI the improvements oI DFT mathematics. Hybrid methods, such as B3LYP, tend to be the most commonly
used methods Ior computational chemistry practitioners |4-6|. Density Functional Theory (DFT) is a
computational method that derives properties oI the molecule based on a determination oI the electron density oI
the molecule. Unlike the waveIunction, which is not a physical reality but a mathematical construct, electron
density is a physical characteristic oI all molecules |6|.
2. Software Tools for DFT
DFT methods are now standard in virtually all oI the most popular soItware packages, including Gaussian,
GAMESS, HyperChem, and Spartan. On the WebMO interIace to the North Carolina High School
Computational Chemistry Server, DFT methods are part oI the standard options presented to the user. In addition,
the user can customize a calculation to include advanced DFT methods, such as time-dependent DFT Ior
determination oI excited states |7-9|.
Package License Language
ADF Commercial Fortran
Atomistix ToolKit(ATK) Commercial C/Python
BigDFT GPL Fortran
CADPAC Academic Fortran
CASINO (QMC) Academic Fortran 95
CFOUR Academic Fortran
COLUMBUS Academic Fortran
CONQUEST Academic Fortran 90
CP2K GPL Fortran 95
CPMD Academic Fortran
CRYSTAL Academic (UK) / Commercial Fortran
DALTON Academic Fortran
DFTB Academic / Commercial Fortran 95
DFT GPL C
DIRAC Academic Fortran 77, Fortran 90,C
DMol3 Commercial Fortran 90
EXCITING GPL Fortran 95
FLEUR Academic Fortran 95
505 Elsevier Publications, 2013
FHI-aims Commercial Fortran
Table 1. Most popular soItwares Ior molecular study including DFT.
Computational hemistry: review oI ensity unctional heory
3. Development Steps of DFT
The Iirst electronic wave Iunction based continuous symmetry measure has been developed in 1995 Ior the
analysis oI chiral systems. It involves quantum chemical calculations oI CD-spectra and optical rotations (OR)
Ior the assignment oI the absolute conIiguration oI molecules |10- 15|. The DFT/SCI method was at the time oI
its development (1996) the only generally applicable DFT method to routinely compute electronic spectra (UV
and CD) oI molecules. It turned out to be similar to the later developed TDA-DFT method oI M. Head-Gordon
|16-18|. DFT/MRCI method was introduced in 1999 which still represents one oI the rare DFT methods Ior
multi-reIerence (MR) cases. It is used by several research groups (e.g. Christel Marian at the University
DsseldorI) to routinely compute excited state properties oI large molecules with DFT. The method partially
solves the 'double-excitation' problem in TDDFT which is relevant Ior many important chromophores. The
corresponding computer code represents the Iirst implementation oI the eIIicient RI-approximation Ior CI and
MR-MP calculations |19-22|. The SCS-MP2 electronic structure method was proposed in 2003.
It increases the accuracy oI MP2 signiIicantly at no additional computational overhead. It has become a standard
tool in computational chemistry and is now implemented in all major program packages. The general spin-
component scaling (SCS) idea opened a new Iield in quantum chemistry and meanwhile many Iollow-up methods
have been reported by researchers world-wide (e.g. SCS-CCSD, SCS-CC2, SCS-CIS(D), S2-MP2, SCS(MI)-
MP2, SOS-MP2) |23-26|. Double-hybrid density Iunctionals (DHDF) were proposed in 2006. DHDFs represent
the IiIth class oI current density Iunctionals and include non-local correlation eIIects and employ inIormation
about virtual Kohn-Sham orbitals. Grid-Computing DFT soItware QMCHOME as implemented in Mnster in
2007 was the Iirst world-wide established grid (cloud) computing project in quantum chemistry with currently ~
15000 participants. It was developed originally Ior electronic diIIusion quantum Monte-Carlo (DMC)
calculations but is meanwhile used more and more Ior large scale DFT calculations using the ORCA quantum-
chemical program (e.g. Ior sampling the conIormational space oI large bio-organic molecules) |27, 28|.
The Iirst developed Iunctional B2PLYP (2006) at that time was the most general and most accurate DFT
method Ior general chemistry applications to molecules and has meanwhile been implemented in all major
quantum chemistry codes |29-32|. In 2010 DFT-D3 method was proposed, it includes several new ideas to make
it less empirical and more accurate and to extend it consistently to the whole periodic table. It is just now
replacing DFT-D2 as the world-wide de-Iacto standard in dispersion corrected DFT calculations. The B97-D
Iunctional Irom 2006 was the Iirst GGA that incorporates dispersion terms Irom the very beginning. DFT-D3 and
B97-D have been implemented in all major codes. The two latest DFT-D versions are meanwhile also used
routinely in periodic solid-state calculations. It opens completely new possibilities Ior the application oI DFT in
the areas oI condensed matter, materials science or bio-chemistry where dispersion eIIects are oIten oI utmost
importance |33-39|.
4. Chemistry and FDT
The major parts covered by DFT in chemistry are (1) quantum chemistry, (2) Spectroscopy, (3) Transition
metals & heavy atoms, (4) Chemical analysis Organic electronics, (5) Structure & reactivity and (5) Solvent &
environment eIIects |40|.
506 Elsevier Publications, 2013
Vijay Kumar, Niraj Upadhyay
Fig 2. Areas oI chemistry under DFT.
Under DFT spectroscopy the main Iocus paid on (1) Vibrational spectroscopy; InIrared (IR) Irequencies and
intensities VCD, MBH, Franck-Condon Iactors (resonance) Raman and VROA (2) Electronic spectroscopy (with
time-dependent DFT); UV/Vis, X-ray: NEXAFS, XANES Large systems: coupled FDE, state-selective
excitations Irequency-dependent (hyper-) polarizability (NLO) liIetime eIIects, dispersion coeIIicients circular
dichroism (CD), optical rotation (ORD) magnetizibility, MCD, Verdet constant Nuclear Magnetic Resonance
(NMR) spectroscopy chemical shiIt, spin-spin coupling, paramagnetic NMR Electron paramagnetic resonance
(EPR/ESR) spectroscopy EPR g-tensor, hyperIine interaction (A-tensor), ZFS (3) Nuclear quadropole interaction
(EFG), EPR Q-tensor and (4) Mssbauer spectroscopy, NRVS |41-44|. Some oI recent studies have been
tabulated below.
Technique Parameter Study Software used Ref.
FT-IR, FT-Raman and
UV-Vis.
Total energy distribution oI the vibrational
modes, thermodynamic properties like
entropy, heat capacity and enthalpy, HOMO-
LUMO energy gap.
Density Iunctional theory
(DFT) employing B3LYP
methods.
|45|
FT-IR and FT-Raman Molecular Iundamental vibrational Irequencies
Ior uracil and 5-halogenated uracils.
Restricted Hartree-Fock
and density Iunctional
theory.
|46|
Microwave spectroscopy ConIormational and structural properties oI the
bicyclic quinolizidine alkaloid (-)-lupinine
ab initio (MP2) and DFT
(M06-2X).
|47|
UV-visible, ESI-MS,
resonance Raman, and
X-ray analysis
Complex Iormation Mn(III) -peroxo complex
at a low concentration (_1 mM) and a bis(-
oxo) Mn(III ) complex at a high concentration
(_30 mM)) and attachment behaviour oI
ligand.
Density Iunctional theory |48|
1
H and
13
C NMR,
photostationary and
Ground- and excited-state long-range
prototropic tautomerization were studied Ior a
Density Iunctional theory
(DFT) and ab initio
|49|
507 Elsevier Publications, 2013
time-resolved UV-vis
and quantum chemical
computations
series oI 7-hydroxyquinoline-8-carbaldehydes. computations
DOVE Iour wave
mixing spectroscopy,
two-dimensional (2D)
NMR.
C-H, C-D, and CN stretching modes oI
benzene, deuterated benzene, acetonitrile,
deuterated acetonitrile and tetrahydroIuran.
Hartree-Fock (HF) method,
the density Iunctional
theory (DFT) method and
the second-order Moller-
Plesset perturbation theory
(MP2) method
|50|
Nuclear resonance
vibrational spectroscopy
Iron vibrational spectrum oI the Iive-
coordinate high-spin complex |Fe(OEP)(2-
MeHIm)|, where OEP octaethylporphyrinato
and 2-MeHIm 2-methylimidazole.
Density Iunctional theory
(DFT) method
|51|
Table 2. Current studies based on DFT analysis.
The main coverage under the chemical analysis including organic and inorganic chemistry are; g ADF's chemical
analysis tools chemical analysis oI Bi bicyclo(1.1.1) compounds Chemical analysis oI bicyclo(1.1.1) (R
2
E)3Bi
2

complexes, electron localization Iunction (ELF), NBO, energy decomposition analysis, ZORA |52|. Charge
TransIer Functionalized Benzens to Cu(111) Charge transIer to/Irom Cu(111) controlled by benzene
Iunctionalization including parameters like dispersion-corrected DFT (DFT-D3), symmetrized Iragment orbital
(SFO) analysis, electrostatic potential, ADF-GUI |53|. -agostic bonding in Ni complex Charge density and
NMR unravel Ni-agostic bonding including parameters like AIM, spin-orbit coupling NMR, bonding analysis
|54|. Cooperative hydrogen bonds in telomers hydrogen bonds in guanine quartets: cooperative eIIects including
parameters like dispersion-corrected DFT (DFT-D), energy decomposition analysis, solvation (COSMO) |55|.
Dodecavalent Molybdenum Complex with ADF, the First Dodecavalent Molybdenum Complex studied with
ADF including parameters like energy decomposition analysis, Iragment orbitals |56|. In chemistry DFT
benchmark studies have analyzed the ability oI the Becke-3-Lee-Yang-Parr (B3LYP) hybrid density Iunctional to
predict the geometric, electronic and magnetic properties oI well characterized polynuclear high-valent
oxomanganese complexes |57|.The BS-DFT approach also allowed Ior calculations oI exchange magnetic
coupling constants and the ligand Iield analysis Ior metal dd, charge transIer (ligandmetal, metalligand),
and intervalence charge transIer (metalmetal or ligandligand) transitions |57|.
5. Future Trends
The most signiIicant advantage to DFT methods is a signiIicant increase in computational accuracy without
the additional increase in computing time. DFT methods such as B3LYP/6n31G(d) are oItentimes considered to
be a standard model chemistry Ior many applications. Despite the improvements in DFT, there are still
diIIiculties in using density Iunctional theory to properly describe intermolecular interactions, especially van der
Waals Iorces (dispersion); charge transIer excitations; transition states, global potential energy surIaces and some
other strongly correlated systems; and in calculations oI the band gap in semiconductors. Its poor treatment oI
dispersion renders DFT unsuitable (at least when used alone) Ior the treatment oI systems which are dominated
by dispersion (e.g., interacting noble gas atoms) or where dispersion competes signiIicantly with other eIIects
(e.g. in biomolecules). The development oI new DFT methods designed to overcome this problem, by alterations
to the Iunctional or by the inclusion oI additive terms, is a current research topic.
In net shell we can say that Density Functional Theory is a quantum mechanical modelling method, used in
physics and chemistry to investigate the electronic structure (principally the ground state) oI many-body systems,
in particular atoms, molecules, and the condensed phases. Density Iunctional treatment Iacilitates the area (in
chemistry) like, interactions and chemical reactions at interIaces; applications oI DFT calculations to lithium
carbenoids and magnesium carbenoids; thermoelectric properties oI low-dimensional materials by DFT; using
DFT computations on the radical scavenging activity studies oI natural phenolic compounds; polarizability oI
C
60
/C
70
Iullerene |21| and |11| adducts; DFT application to the calculation oI properties oI di- and
trimethylnaphthalenes; transport calculations oI organic materials; the evolution oI DFT; the capabilities oI DFT
508 Elsevier Publications, 2013
Computational hemistry: review oI ensity unctional heory
Vijay Kumar, Niraj Upadhyay
Ior materials design oI alloys; and the Iundamentals oI energy density Iunctionality in nuclear chemistry. DFT
approaches describe wide range oI chemical and physical properties oI systems consist oI several hundred atoms.
Time dependent DFT (TD-DFT) can qualitatively describe excited and charge transIer states.
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Index

H
Hepatitis C virus (HCV), 498
methodology, 499500
results, 500501