Development and Applications of Quantum Chemical
Methods
Jana Pavlíková Přecechtělová j ana.pavlikova@ceitec.muni.cz
Protein Structure and Dynamics, Central European Institute of Technology, Masaryk University
C6005, February 23, 2017
J. Pavlíková Přecechtělová (Ceitec MU)
February 23, 2017
1927 Solvay Congress Conference on Electrons and Pi
the end of ch^1"10'^rx/'
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A. Plccard, E. Henrlot, P. Ehrenfest, E. Herzen, Th. De Donder, E. Schrödinger, I.E. Verschaffelt, W. Pauli,  W. Heisenberg, R.H. Fowler,   L. Brillouln; P. Debye, M. Knudsen,     W.L. Bragg, H.A. Kramers,        P.A.M. Oirac,   AM. Compton,   L. de Brogtie,        M. Born,        N. Bohr;
Langmuir,     M. Planck,       M. Curie, H.A. Lorentz, A. Einstein,        P. Langevin,     Ch. E. Guye,    C.T.R. Wilson, O.W. Richardson
The "wavefunction world"
Ee = Ee[^(r1,r2,...,rN)] J
The "density world"	
Ee = Ee [p(r)]	
J. Pavlfkovä Precechtelovä (Ceitec MU)
February 23, 2017 2
Research areas in density functional theory (DFT)
J. Pavlfkovä Precechtelovä (Ceitec MU)
S
Project area 1: NMR calculations for proteins
Molecular dynamics —> DFT calculations —> statistical evaluation
NMR experiment
r Methods		| Cooperations
•	DFT-based fragmentation techniques	9 University of Tubingen
	calculations in a supercomputing	• University of Natural Resources and
	environment	Life Sciences, Vienna
	scripting and programming	[References
•	molecular dynamics + NMR	• T. Exner et al., J. Chem. Theory
	experiment —)• J. Hritz	Comput, 8, 4818 (2012)
J. Pavlfkova Precechtelova (Ceitec MU)		February 23, 2017 A	1/6
Project area 2: Development of density functional theory
unknown!!!
P.
kinetic energy
+
Vke [p.
nuclear electron attraction
+	J[p]	+	Exc [p]
	Coulomb		exchange-correlation
	repulsion		energy functional
Exchange-correlation functional
Exc = / dr p I du 2ttu pxc
must be approximated!!!
Correlation factor approach
pxc(r, u) = /0x(r, u)fc(r, u)
Methods
• Design of new mathematical models for pxCi fc
Mathematica
• Implementation into commercial software codes
Gaussian, Fortran
• Validation of correlation-factor-based functionals
atomization energies, barrier heights .. .
Cooperations
• University of Montreal
• Technical University Berlin
References
• Be. thesis of Tomas Persah
• J. Pavlfkovä Precechtelovä,
J. Chem. Phys., 2015
J. Pavlfkovä Precechtelovä (Ceitec MU)
February 23, 2017
Contact
j ana.pavlikova@ceitec.muni.cz
building A14 room 2.16 or 2.25
J. Pavlfkova Precechtelova (Ceitec MU)
February 23, 2017