Professional Documents
Culture Documents
Overview
Introduction
Why do we care?
Motivation
First attempts
Applications
Why do we care?
Self-assembly
Supra-molecular
Soft matter
Biological systems
Why do we care?
Why do we care?
Low-dimensional systems
Supra-molecular systems,
liquids, and solids
Hybrid organic/inorganic
interfaces
Physico-chemical
Properties and reactions
Ionic
systems
Metals, alloys,
Semi-conductors, defects
Many more
Norskov et al (Stanford/DTU)
Curtarolo&Beratan&Yang (Duke)
Ceder (MIT)
Wolverton (Northwestern)
Zunger (NREL)
Yamashita (UT)
von Lilienfeld (ANL)
Ar
Ar
vdW-DF-04
vdW-DF-10
Exchange: revPBE
Exchange: PW86
No free parameters
2 parameters
C6 error: ~ 20%
C6 error: ~ 60%(*)
Overview
Introduction
Why do we care?
Motivation
First attempts
Applications
Motivation
General idea
electron-electron
atom-atom
atom-electron
Motivation
General idea
electron-electron
atom-atom
atom-electron
Motivation
Motivation
1/R7
Motivation
DFT+U
Overview
Introduction
Why do we care?
Motivation
First attempts
Applications
First attempts
First attempts
DCACP applications
DCACP applications
DCACP applications
DCACP applications
Overview
Introduction
Why do we care?
Motivation
First attempts
Applications
RAB
r1
Coulomb
Screening
RAB
r2
Many-body
vdW Energy
Many-body
vdW Energy
Many-body
vdW Energy
Many-body
vdW Energy
Many-body
vdW Energy
Functional
MBC
LDA
35 %
PBE
50 %
TPSS
80 %
Overview
Introduction
Why do we care?
Motivation
First attempts
Applications
Many-body
vdW Energy
Many-body
vdW Energy
Many-body
vdW Energy
Many-body
vdW Energy
Many-body
vdW Energy
Overview
Introduction
Why do we care?
Motivation
First attempts
Applications
Many-body
vdW Energy
r1
Coulomb
Screening
RAB
r2
Many-body
vdW Energy
TS-vdW method
TS-vdW:
+SCS:
LR-CCSD:
C6
C6
C6iso
166
89
115
161
692
638
165
223
238
(Reference)
27% error
S22 CCSD(T): Jurecka, Sponer, Cerny, Hobza, PCCP (2006); Sherrill et al., JCP (2010).
A
B
Many-body
vdW Energy
PBE+vdW
690 meV/molecule
PBE+MBD
565 meV/molecule
2.9 kcal/mol
due to screening
and many-body
VdW effects
Experiment
518-560 meV/molecule
BLYP+DCACP
-37 kcal/mol
PBE+vdW
-46.6 kcal/mol
PBE+MBD
-55.0 kcal/mol
Lin, von Lilienfeld, Coutinho-Neto, Tavernelli, Rothlisberger, J. Phys.
Chem. B (2007); von Lilienfeld and Tkatchenko, J. Chem. Phys. (2010).
Tkatchenko, von Lilienfeld, DiStasio, accepted in PNAS (2012)
Many-body
vdW Energy
Overview
Introduction
Why do we care?
Motivation
First attempts
Applications
Outlook
BG/Q
(Mira)
Systems:
Many
Acknowledgments
Rothlisberger, EPFL
Tkatchenko, FHI
Tavernelli, EPFL
DiStasio, Princeton
Sebastiani, FU Berlin
Dobson, Griffith U
S22 CCSD(T): Jurecka, Sponer, Cerny, Hobza, PCCP (2006); Scherrill et al., JCP (2010).
A
B
Valid for
small molecules or
homogeneous dielectrics
E
C
TS-vdW
TS-vdW+SCS