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Vidvuds Ozolins

Department of Materials Science & Engineering

University of California, Los Angeles

DMR-1106024

Supported by:

UCLA Laboratory for the Quantum

Prediction of Advanced Materials

Co-conspirators

Gus Hart

(BYU Provo)

Rogjie Lai

(UC Irvine)

Lance Nelson

(BYU Idaho)

Russ Caflisch

(UCLA)

Fei Zhou

(LLNL)

Stan Osher

(UCLA)

Weston Nielson

(UCLA)

Outline

Premise:

• Most physics models are approximately sparse

(i.e., have a few terms) in some basis

Questions:

• How do we pick the basis?

• How do we determine which terms to pick?

• How should we generate fitting data?

• How do we systematically improve accuracy?

High-rate charge storage in Nb2O5

**V. Augustyn, J. Come, M. A. Lowe, J. W. Kim, P.-L. Taberna, S. H. Tolbert, H. D. Abruña, P. Simon, B.
**

Dunn, Nature Materials 12, 518–522 (2013)

Structure of orthorhombic Nb2O5

**Layered structure (stacked along c) 001 layer with octahedra and
**

pentagonal bipyramids

Acta Cryst. B31, 673 (1975)

**Atomic disorder in Nb2O5
**

• Nb (8i): 16 Nb off-center in the c direction

Nb layer

**• Nb (4g) partial occupancy: 0.8 Nb
**

between Nb layers

• O: distorted close packing within {001} layers

Lithium energy landscape in the (001) plane

Oxygen

C.-P. Liu, F. Zhou, and V. Ozolins (2013)

Li intralayer diffusion map

> 700 meV

50 meV

C.-P. Liu, F. Zhou, and V. Ozolins (2013)

Configurational problem for Nb2O5

Occupation Si: Vacancy, Li, or Nb

C.-P. Liu, F. Zhou, and V. Ozolins (2013)

Configurational Ordering in Alloys

Cu3Au

CuAu

All these structures are based on the facecentered cubic (FCC) lattice.

CuAu3

Cluster Expansion

Rewrite as an expansion in clusters of lattice sites:

E = E0 + J1c +

Pairs, Triplets, ...

∑

f

=

Jf

∏S

i

i∈f

+

+

+

+ ...

ADVANTAGES:

ü Very fast – can be used in Monte Carlo simulations

ü Works for any structure based on a given lattice

+

Cluster selection is difficult

10 000

5-bodies

4-bodies

1000

triplets

100

10.

pairs

1.

0.5

1.0

1.5

2.0

cluster radius

2.5

3.0

Compressive sensing CE

Clusters

Structures

0

. . . .

1

B 0

B

@ .

.

1

1

.

.

...

...

...

...

{

...

...

...

S

∏

...

i

i∈f

10

B

CB

CB

AB

B

B

B

B

B

B

@

?

Jnn

Jnnn

Jtrip

.

.

.

.

.

1 0

C B

C B

C= B

C B

B

C B

C @

C

C

C

C

A

J CS = arg min J 1 : ΠJ − E 2 ≤ ε

J

L. J. Nelson, F. Zhou, G.L.W. Hart, and V. Ozolins, Phys. Rev. B 87, 035125 (2013)

}

E(

E(

E(

)

)

)

.

.

.

1

C

C

C

C

C

C

A

**Why compressive sensing works
**

x2

x * = arg min x: Ax=b x

1

x1

a11 x1 + a12 x2 = b1

n

x 1 = ∑ xi

i=1

**Why Euclidean distance is worse
**

x2

x * = argmin x: Ax=b x

2

x1

a11 x1 + a12 x2 = b1

x2=

n

∑x

i=1

2

i

Theorem

Probability to find the correct S-sparse solution is

P >1−δ

if the number of data points satisfies

M ≥ C ⋅ µ ⋅ S ⋅ log ( N δ )

2

Coherence

1≤µ≤√N

Sparsity

Size of

basis set

E. Candès, J. Romberg, and T. Tao, Comm. Pure Appl. Math., vol. 59, no. 8, pp. 1207–1223 (2006).

**Ag-Pt cluster expansion
**

Pairs

Triplets

Cluster radius

L. J. Nelson, F. Zhou, G.L.W. Hart, and V. Ozolins, Phys. Rev. B 87, 035125 (2013).

Quadruplets

**Ag-Pt cluster expansion
**

Pairs

Triplets

Cluster radius

L. J. Nelson, F. Zhou, G.L.W. Hart, and V. Ozolins, Phys. Rev. B 87, 035125 (2013).

Quadruplets

Discrete Opt.

Compressive sensing

Training set size

L. J. Nelson, F. Zhou, G.L.W. Hart, and V. Ozolins, Phys. Rev. B 87, 035125 (2013).

kJfit k1 (Dashed Line)

RMS Error (meV) (solid line)

Performance of CSCE

Next step – Bayesian CSCE

L. J. Nelson, G. L. W. Hart, S. Reese, F. Zhou, and V. Ozolins, Physical Review B 88, 155105 (2013).

CSCE results for zinc-finger protein

Predicted energy HkcalêmolL

10

0

-10

-20

-30

-30

-20

-10

0

Direct energy HkcalêmolL

L. J. Nelson, F. Zhou, G.L.W. Hart, and V. Ozolins, Phys. Rev. B 87, 035125 (2013).

10

**Direct conversion of heat to electricity
**

Up to 30% conversion efficiency with right materials

electrical conductivity

thermopower

σ ⋅S

ZT =

•T

κ total

2

Total thermal conductivity

hot

Power factor

σ ⋅S

2

cold

Thermopower S = ΔV/ΔT

PbTe: Standard of excellence

Image from Pei et al. Nature 473, 66–69 (2011)

**(direct gaps at L point) result from the occurrence of the Pb s band below the top
**

of the valence band, setting up coupling and level repulsion at the L point.

From Wei & Zunger, Physical Review B 55, 13605–13610 (1997)

Giant anharmonicity of PbTe TO mode

**Chemical compound space
**

PbTe

IV-VI

Group I + V

Group VI

I-V-VI2

AgSbTe2, NaSbSe2, …

M. Nielsen, V. Ozolins, and J. P. Heremans, Energy & Environ. Sci. 6, 570-578 (2013).

New materials: Search space

**ABX2 in cubic D4 (AF-IIb) for A=Cu, Ag, Au
**

ABX2 in rhombohedral R-3m (AF-II) for A=Na, K, Rb, Cs, Tl

Screened a total of 8 × 3 × 3 = 72 compounds

M. Nielsen, V. Ozolins, and J. P. Heremans, Energy & Environ. Sci. 6, 570-578 (2013).

0

AuAsTe2

CuBiSe2

AuBiTe2

CuAsTe2

AgAsTe2

AgSbSe2

CuBiTe2

AuSbTe2

NaSbS2

KAsSe2

AgBiS2

CuSbTe2

AgBiSe2

AgBiTe2

AgSbTe2

NaAsSe2

CsSbSe2

RbSbSe2

NaSbSe2

KSbSe2

CsBiS2

RbBiS2

NaAsTe2

NaBiS2

KBiS2

NaSbTe2

KAsTe2

NaBiSe2

RbAsTe2

CsAsTe2

RbBiSe2

CsBiSe2

NaBiTe2

KBiSe2

RbSbTe2

KSbTe2

CsBiTe2

RbBiTe2

KBiTe2

CsSbTe2

Gruneisen parameter

Calculated Gruneisen parameters

4

3

2

1

M. Nielsen, V. Ozolins, and J. P. Heremans, Energy & Environ. Sci. 6, 570-578 (2013).

Experimental results from OSU

M. Nielsen, V. Ozolins, and J. P. Heremans, Energy & Environ. Sci. 6, 570-578 (2013).

Cu12Sb4S13: Thermoelectric mineral with ZT=1

Cu

Sb

S

X. Lu, D. T. Morelli, Y. Xia, F. Zhou, V. Ozolins, H. Chi, and C. Uher. Advanced Energy Materials (2013)

Natural tetrahedrite mineral

!

!

!1 cm

!!!!!!!!!!!!!!!!!!!!!!!!!!

!

Figure of Merit

1

1.2

a)

Figure of Merit zT

Figure of Merit zT

1

0.8

0.6

0.4

0.2

0.8

0.6

0.4

f =1 for Zn (2+)

fb)=2 for Fe (3+)

0.2

0

0

300

400

500

600

Temperature (K)

700

800

0

0.2

0.4

0.6

0.8

1

**Brillouin Zone Occupation Fraction
**

!

Lu, Morelli, Xia, Zhou, Ozolins, Chi, Zhou, and Uher, Advanced Energy Materials (2013).

Frustrated Cu(1) bonding environment

Cu(1) (3-fold)

Lu, Morelli, Xia, Zhou, Ozolins, Chi, Zhou, and Uher, Advanced Energy Materials (2013).

**Anharmonic optical mode
**

50

40

DE HmeVL

30

20

10

0

-10

-0.4

-0.2

0.0

uCu HﬁL

0.2

0.4

Lu, Morelli, Xia, Zhou, Ozolins, Chi, Zhou, and Uher, Advanced Energy Materials (2013).

**CS lattice dynamics
**

Taylor expansion of the total energy in

terms of the atomic displacements

ua=Ra-R0a:

=

1

0 + a ua +

2

1

ab ua ub +

6

abc ua ub uc

+ ···

Forces:

Fa =

@ /@a =

1

( a + ab ub +

2

abc ub uc

**Use for: Thermal transport, free energies, phase
**

transformations, etc.

+ ···)

**Expansion in cluster series
**

Φ a ua , Φ aa ua2 , Φ aaa ua3, …

Φ abua ub , Φ aabua2 ub , …

Φ abc ua ub uc , Φ aabc ua2 ub uc , …

=

Φ abcd ua ub uc ud , …

…

…

How to calculate FCT’s from DFT?

Calculate forces Fa

Fa =

Displace atoms ua

1

@ /@a

Fa = @( a/@a

+ =ab u(b +

a+

2

1

uc + ·abc

· · )ub uc

abc

ab uubb+

2

Compressive sensing

We need to solve an underdetermined linear system

of equations:

⎛ 1 u1 u1 u1 ⎞ ⎛ Φ a

b

b c

⎜

⎜

⎟

Φ ab

2

2 2

⎜

⎜ 1 ub ub uc ⎟

⎜

⎟ ⎜ Φ abc

⎜⎝ ⎟⎠ ⎜

⎝

Φ

CS

⎞ ⎛

1 ⎞

⎟ ⎜ −Fa ⎟

⎟ = ⎜ −F 2 ⎟

a

⎟ ⎜

⎟

⎟ ⎜ ⎟

⎠

⎠ ⎝

1

= arg min µ Φ 1 +

ϒΦ + F

Φ

2

2

2

Symmetry constraints

• Commutativity of derivatives

abc

=

acb

= ...

• Translational invariance (Noether’s theorem)

(aa) =

X

(ab)

Pair ASR

b6=a

X

a

I ({a, b, c · · · })

=0

Multibodies

Dynamical properties of solids, eds. G.K. Horton & A.A. Maradudin (1974)

Symmetry constraints

• Space group symmetry

s↵)

I (ˆ

=

s)

IJ (ˆ

J (↵)

• Transformation matrix:

s)

IJ (ˆ

=

i1

j⇡(1)

···

u1

F3

F2

in

j⇡(n)

**• Reduces ## of FCT’s by a factor
**

of 10 in cibic crystals

⎛ cos α

γ = ⎜ sin α

⎜

⎜⎝ 0

Dynamical properties of solids, eds. G.K. Horton & A.A. Maradudin (1974)

−sin α

cos α

0

0

0

1

⎞

⎟

⎟

⎟⎠

**The final CSLD L1 problem
**

DFT data constraints are imposed via a regular leastsquares norm:

Φ

where

CS

1

2⎞

⎛

= arg min ⎜ µ Φ 1 + ϒΦ + F 2 ⎟

ΦS ⎝

⎠

2

Φ = BT BS BP Φ S.

Trans Rot Perm

ΦS

are symmetry-distinct FCT components.

**DFT tests: NaCl
**

F

0.15

2

3

4

5

6

0.10

0.05

100

200

300

400

500

600

-0.05

Independent FC’s by

order, then by distance

**• Solution is sparse
**

• Force prediction error = 3%

15

FCSLD @eVêﬁD

-0.10

20

10

5

0

-5

-10

Δu/r0=25%

-15

-15 -10 -5

0

5

10

FDFT @eVêﬁD

Applications

15

20

Performance of CSLD

Applications

**Sparsity for PDEs
**

Classically, sparsity is limited to discrete objects.

[Questions]

• What is an analog of the “sparsity” for continuous

functions?

• How to design a tractable method to create

“sparse” continuous functions?

**L1 regularization of DFT
**

Conventional Kohn-Sham problem:

N

E = minN ∑ ψ j H ψ j

{ψ i }i=1

j =1

s.t. ψ i ψ j = δ ij

“Sparse” = localized or short-ranged

⎛ N

⎞

1 N

E ′ = minN ⎜ ∑ ψ j H ψ j + ∑ ψ j ⎟ s.t. ψ i ψ j = δ ij ,

1

{ψ i }i=1 ⎝ j =1

µ j =1

⎠

ψ 1 ≡ ∫ ψ (x) dx, x ∈R d

This method converges to spatially localized wave f-ns with compact

support. O(N) becomes possible.

V. Ozolins, R. Lai, R. E. Caflisch, and S. Osher, “Compressed modes … ,“ PNAS (2013)

Results

Results

V. Ozolins, R. Lai, R. E. Caflisch, and S. Osher, “Compressed modes … ,“ PNAS (2013)

Dependence on µ

ψ1

0.6

ψ2

ψ1

0.6

ψ2

ψ3

0.4

ψ4

ψ5

0.2

ψ4

ψ5

0.2

0

0

0

ψ3

0.4

5

10

15

20

25

30

35

40

45

0

50

5

10

15

20

25

30

35

40

45

50

µ = 50

µ = 30

ψ1

ψ1

0.6

ψ

2

0.6

ψ2

ψ3

ψ3

0.4

ψ4

ψ5

0.2

ψ4

ψ5

0.2

0

0

0

0.4

5

10

15

20

25

30

35

40

45

0

50

5

10

15

20

25

30

35

40

45

50

µ = 300

µ = 50

ψ1

0.6

ψ2

ψ

1

0.6

ψ2

ψ3

0.4

ψ4

ψ

4

ψ5

0.2

ψ5

0.2

0

0

ψ3

0.4

0

5

10

15

20

25

30

35

40

45

50

µ = 500

0

5

10

15

20

25

30

35

40

45

50

µ = 5000

Fig. 4.

Computation results of CMs with di↵erent values of µ. The first column: the first 5 CMs of the 1D free-electron model. The second column: the first 5 CMs of the

1D Kronig-Penny model.

**V. Ozolins, R. Lai, R. E. Caflisch, and S. Osher, “Compressed modes … ,“ PNAS (2013)
**

electrons in a one-dimensional crystal, where the potential

compact support on µ, as suggested by general considerations

Fig. 5.

Comparisons of the first 50 eigenvalues of the 1D free electron model (the first row) and

**Total energy convergence
**

M = N = 50

0.1

Potential free

Kronig−Penney

Relative Error

0.08

0.06

0.04

0.02

0

10

50

100

200

300

400

500

µ

M = 50, µ = 10

0.1

Potential free

Kronig−Penney

Relative Error

0.08

0.06

0.04

0.02

0

50

60

70

80

90

100

128

N

Fig. 6.

**Relative eigenvalue error of the 1D free-electron model (red dots) and 1D
**

KPLai,

model

circles).

relation“Compressed

of the relativemodes

error via

di↵erent

values of µ

V. Ozolins, R.

R. E.(blue

Caflisch,

andTop:

S. Osher,

… ,“

PNAS (2013)

for fixed M = N = 50. Bottom: relation of the relative error via di↵erent values

of N for fixed µ = 10 and M = 50.

compressed mod

Schr¨

odinger oper

( 1 , · · · , M ) of

KP model and 1D

values ( 1 , · · · ,

ators. Figure 5

small value µ =

can clearly see t

increasing numb

relative error E =

we speculated in

to zero as µ ! 1

in the top panel

verge to zero as

is illustrated in t

Moreover, th

also work on dom

ample, Figure. 7

CMs of the freeµ = 30. All the

for 2D cases. In

extended to irre

which will be inv

In conclusion

**le with an L1 penalThe trade-o↵ between
**

acy of the variational

arameter, µ, without

d spatial cuto↵s. The

d to numerically conthat the CMs can be

provable orthonormal

unctions, energy specto the fact the CMs

onal e↵ort of total enthe number of modes

ation bottleneck limwork by finding the

or.

d variational principle

l component analysis

ver, does not involve

nciple and the sparse

since the component

uum variable.

We expect that CMariety of applications

als science, and other

following directions:

**a discrete Laplacian on a network.
**

Finally, we plan to perform an investigation of the formal

properties of CMs to rigorously analyze their existence and

completeness, including the conjecture that was hypothesized

and numerically tested here.

Higher dimensions, etc.

**Fig. 7. The first 25 CMs of freel-electron case on a 2D domain [0, 10]2 with
**

d basis sets that span

µ = 30. Each CM is color-coded by its height function.

tor, for instance, the

oncept of plane waves

h multi-resolution caV. Ozolins,

ssed in Ref.

[20]. R. Lai, R. E. Caflisch, and S. Osher, “Compressed modes … ,“ PNAS (2013)

ated (i.e., O(N )) simACKNOWLEDGMENTS. V.O. gratefully acknowledges financial support from the

National Science Foundation under Award Number DMR-1106024 and use of comal theory (DFT) elec-

Compressed plane waves

Set V=0 to derive general compactly supported basis for the Laplacian:

ψ

CPW

⎛ 1

⎞

1

(x) = arg min ⎜ − ψ Δψ + ψ 1 ⎟ s.t. ψ (x) ψ (x − jw) = δ 0 j

ψ ⎝ 2

µ

⎠

V. Ozolins, R. Lai, R. E. Caflisch, and S. Osher, “Compressed plane waves … ,“ UCLA CAM Report (2013)

Introduction

Compressed Modes (CMs)

Compressed Plane Waves (CPWs)

Compressed plane waves

Numerical algorithm and results

**The first six basic CPWs
**

6

5

4

0

2

0

−5

−2

0

10

20

30

40

50

60

70

80

90

0

100

10

20

30

40

50

5

5

0

0

−5

−5

10

20

30

40

50

60

70

80

90

100

0

10

20

30

40

50

3

80

90

100

60

70

80

90

100

4

5

5

0

0

−5

−5

0

70

2

1

0

60

10

20

30

40

50

60

70

80

90

100

0

10

20

30

40

50

5

**Figure: From top to the bottom, the first six modes
**

using L = 100, µ = 5, w = 5.

60

70

80

90

100

6

1

,

2

,

3

,

4

,

5

,

6

obtained by Eq. (10 -11)

V. Ozolins, R. Lai, R. E. Caflisch, and S. Osher, “Compressed plane waves … ,“ UCLA CAM Report (2013)

Introduction

Compressed Modes (CMs)

Compressed Plane Waves (CPWs)

Numerical algorithm and results

Compressed plane waves

Spectral density distribution

ψ1

1

ψ2

0.8

ψ3

0.6

ψ4

0.4

5

ψ

0.2

ψ6

Σ6i=1|ψi(G)|2

|ψi(G)|2

1

0.8

0.6

0.4

0.2

0

0

0.5

1

1.5

2

2.5

3

Wave vector G

3.5

4

4.5

5

0.5

1

1.5

2

2.5

3

Wave vector G

3.5

4

4.5

5

**Figure: Spectral density distribution of CPWs. Top: the spectral density distribution of
**

1

, 2 , 3 , 4 , 5 , 6 . Bottom: The total spectral density distribution of the first four modes.

**V. Ozolins, R. Lai, R. E. Caflisch, and S. Osher, “Compressed plane waves … ,“ UCLA CAM Report (2013)
**

V. Ozolins & R. Lai & R. Caflisch & S. Osher

Compressed Modes for Variational Problems in Math. & Phy.

Summary

✔ CS-based sparse physics is based on rigorous

math, not intuition

✔ Accuracy can be improved systematically

✔ Constraints (symmetry and translational

invariance) can be straightforwardly incorporated

✔ CS automatically picks out important terms

✔ A simple prescription for gathering data

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by UCSBiee

Vidvuds Ozolins
Professor, Department of Materials Science and Engineering, &
Director, DOE EFRC Molecularly Engineered Energy Materials,
University of California, Los Angeles
Sparse Physic...

Vidvuds Ozolins

Professor, Department of Materials Science and Engineering, &

Director, DOE EFRC Molecularly Engineered Energy Materials,

University of California, Los Angeles

Sparse Physics and its Applications to Energy Materials

November 13, 2013 | 4:00pm | ESB 1001

Faculty host: Chris Van de Walle

Abstract

The conventional approach to building physics models is based on physical intuition gained in prior studies of similar systems. Unfortunately, intuition is often faulty. We show that a recently developed technique from information science, compressive sensing (CS), provides a simple, efficient, and systematically improvable way of constructing models in a numerically robust and conceptually simple way. CS is a new paradigm for model building in physics - its models are sparse and just as robust or better than those built by current state-of-the-art approaches. They can be constructed at a fraction of the computational cost and user effort. We will illustrate the general idea and highlight applications to alloys, protein folding energetics, thermoelectrics and anhamronic lattice dynamics.

We will also introduce a general formalism for obtaining localized ("compressed") solutions to a class of problems in mathematical physics, which can be recast as variational optimization problems. This class includes the important cases of the Schrödinger’s equation in quantum mechanics and electromagnetic equations for light propagation in photonic crystals. These ideas can also be applied to develop a spatially localized basis that spans the eigenspace of a differential operator, for instance, the Laplace operator, generalizing the concept of plane waves to an orthogonal real-space basis with multi-resolution capabilities.

Biography

Vidvuds Ozolins is a Professor of Materials Science and Engineering at UCLA, and received a Ph.D. in Theoretical Physics from the Royal Institute of Technology in Stockholm, Sweden, in 1998. Before joining the UCLA Department of Materials Science and Engineering in 2002, he was a postdoctoral fellow at the National Renewable Energy Laboratory (NREL) and a Principle Member of Technical Staff at Sandia National Laboratories in Livermore, California. Prof. His research interests lie in the area of computational materials design and energy materials. He uses quantum mechanics based computation to study materials for energy storage, thermoelectrics, structural materials, advanced nuclear fuels, electronic and optical materials. He has published more than 100 refereed scientific papers and holds several patents in energy materials. He is currently a Director of Molecularly Engineered Energy Materials (MEEM), an EFRC of the DOE Office of Science, Basic Energy Sciences.

Professor, Department of Materials Science and Engineering, &

Director, DOE EFRC Molecularly Engineered Energy Materials,

University of California, Los Angeles

Sparse Physics and its Applications to Energy Materials

November 13, 2013 | 4:00pm | ESB 1001

Faculty host: Chris Van de Walle

Abstract

The conventional approach to building physics models is based on physical intuition gained in prior studies of similar systems. Unfortunately, intuition is often faulty. We show that a recently developed technique from information science, compressive sensing (CS), provides a simple, efficient, and systematically improvable way of constructing models in a numerically robust and conceptually simple way. CS is a new paradigm for model building in physics - its models are sparse and just as robust or better than those built by current state-of-the-art approaches. They can be constructed at a fraction of the computational cost and user effort. We will illustrate the general idea and highlight applications to alloys, protein folding energetics, thermoelectrics and anhamronic lattice dynamics.

We will also introduce a general formalism for obtaining localized ("compressed") solutions to a class of problems in mathematical physics, which can be recast as variational optimization problems. This class includes the important cases of the Schrödinger’s equation in quantum mechanics and electromagnetic equations for light propagation in photonic crystals. These ideas can also be applied to develop a spatially localized basis that spans the eigenspace of a differential operator, for instance, the Laplace operator, generalizing the concept of plane waves to an orthogonal real-space basis with multi-resolution capabilities.

Biography

Vidvuds Ozolins is a Professor of Materials Science and Engineering at UCLA, and received a Ph.D. in Theoretical Physics from the Royal Institute of Technology in Stockholm, Sweden, in 1998. Before joining the UCLA Department of Materials Science and Engineering in 2002, he was a postdoctoral fellow at the National Renewable Energy Laboratory (NREL) and a Principle Member of Technical Staff at Sandia National Laboratories in Livermore, California. Prof. His research interests lie in the area of computational materials design and energy materials. He uses quantum mechanics based computation to study materials for energy storage, thermoelectrics, structural materials, advanced nuclear fuels, electronic and optical materials. He has published more than 100 refereed scientific papers and holds several patents in energy materials. He is currently a Director of Molecularly Engineered Energy Materials (MEEM), an EFRC of the DOE Office of Science, Basic Energy Sciences.

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