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1

[IEEE 2016 IEEE International Parallel and Distributed Processing Symposium (IPDPS) - Chicago, IL, USA (2016.5.23-2016.5.27)] 2016 IEEE International Parallel and Distributed Processing Symposium (IPDPS) - Massively Parallel First-Principles Simulation of Electron Dynamics in Materials

Draeger, Erik W., Andrade, Xavier, Gunnels, John A., Bhatele, Abhinav, Schleife, Andre, Correa, Alfredo A.

Year:

2016

Language:

english

File:

PDF, 1.06 MB

english, 2016

2

Optical Absorption in Degenerately Doped Semiconductors: Mott Transition or Mahan Excitons?

Schleife, André, Rödl, Claudia, Fuchs, Frank, Hannewald, Karsten, Bechstedt, Friedhelm

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 428 KB

english, 2011

3

Structural, electrical, and optical properties of hydrogen-doped ZnO films

Kronenberger, Achim, Polity, Angelika, Hofmann, Detlev M., Meyer, Bruno K., Schleife, André, Bechstedt, Friedhelm

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 809 KB

english, 2012

4

Free-carrier absorption in nitrides from first principles

Kioupakis, Emmanouil, Rinke, Patrick, Schleife, André, Bechstedt, Friedhelm, Van de Walle, Chris G.

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 369 KB

english, 2010

5

Enhanced Optical Absorption Due to Symmetry Breaking in TiO 2(1– x ) S 2 x Alloys

Schleife, André, Rinke, Patrick, Bechstedt, Friedhelm, Van de Walle, Chris G.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 1.10 MB

english, 2013

6

Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations

Schleife, André, Draeger, Erik W., Kanai, Yosuke, Correa, Alfredo A.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.62 MB

english, 2012

7

N alloys

de Carvalho, Luiz Cláudio, Schleife, André, Furthmüller, Jürgen, Bechstedt, Friedhelm

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 3.50 MB

english, 2013

8

N alloys: Consequences for energetics and quasiparticle electronic structures

de Carvalho, Luiz Cláudio, Schleife, André, Furthmüller, Jürgen, Bechstedt, Friedhelm

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 2.41 MB

english, 2012

9

Electronic and optical properties of Mg x Zn 1− x O and Cd x Zn 1− x O from ab initio calculations

Schleife, André, Rödl, Claudia, Furthmüller, Jürgen, Bechstedt, Friedhelm

Journal:

New Journal of Physics

Year:

2011

Language:

english

File:

PDF, 2.00 MB

english, 2011

10

Effects of strain on the valence band structure and exciton-polariton energies in ZnO

Wagner, Markus R., Callsen, Gordon, Reparaz, Juan S., Kirste, Ronny, Hoffmann, Axel, Rodina, Anna V., Schleife, André, Bechstedt, Friedhelm, Phillips, Matthew R.

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 1.27 MB

english, 2013

11

Centers in MgO

Rinke, Patrick, Schleife, André, Kioupakis, Emmanouil, Janotti, Anderson, Rödl, Claudia, Bechstedt, Friedhelm, Scheffler, Matthias, Van de Walle, Chris G.

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 393 KB

english, 2012

12

Photoemission spectra and effective masses of n- and p-type oxide semiconductors from first principles: ZnO, CdO, SnO 2 , MnO, and NiO

Rödl, Claudia, Schleife, André

Journal:

physica status solidi (a)

Year:

2014

Language:

english

File:

PDF, 450 KB

english, 2014

13

from many-body perturbation theory

Erhart, Paul, Schleife, André, Sadigh, Babak, Åberg, Daniel

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 1.45 MB

english, 2014

14

Influence of exchange and correlation on structural and electronic properties of AlN, GaN, and InN polytypes

de Carvalho, Luiz Cláudio, Schleife, André, Bechstedt, Friedhelm

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 1.00 MB

english, 2011

15

[IEEE Sixth International Conference on Machine Learning and Applications (ICMLA 2007) - Cincinnati, OH, USA (2007.12.13-2007.12.15)] Sixth International Conference on Machine Learning and Applications (ICMLA 2007) - Association Learning in SOMs for Fuzzy-Classification

Villmann, Thomas, Schleif, Frank-Michael, Werff, Martijn van der, Deelder, Andre, Tollenaar, Rob

Year:

2007

Language:

english

File:

PDF, 734 KB

english, 2007

16

Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO

Küfner, Sebastian, Schleife, André, Höffling, Benjamin, Bechstedt, Friedhelm

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 3.68 MB

english, 2012

17

Valence-band splittings in cubic and hexagonal AlN, GaN, and InN

Cláudio de Carvalho, Luiz, Schleife, André, Fuchs, Frank, Bechstedt, Friedhelm

Journal:

Applied Physics Letters

Year:

2010

Language:

english

File:

PDF, 347 KB

english, 2010

18

Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations

Åberg, Daniel, Sadigh, Babak, Schleife, André, Erhart, Paul

Journal:

Applied Physics Letters

Year:

2014

Language:

english

File:

PDF, 642 KB

english, 2014

19

Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers

Schleife, Andre, Draeger, Erik W., Anisimov, Victor M., Correa, Alfredo A., Kanai, Yosuke

Journal:

Computing in Science & Engineering

Year:

2014

Language:

english

File:

PDF, 1.54 MB

english, 2014

20

Bethe–Salpeter calculation of optical-absorption spectra of In 2 O 3 and Ga 2 O 3

Varley, Joel B, Schleife, André

Journal:

Semiconductor Science and Technology

Year:

2015

Language:

english

File:

PDF, 593 KB

english, 2015

21

Accurate atomistic first-principles calculations of electronic stopping

Schleife, André, Kanai, Yosuke, Correa, Alfredo A.

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 582 KB

english, 2015

22

SPIE Proceedings [SPIE SPIE OPTO - San Francisco, California, USA (Saturday 21 January 2012)] Oxide-based Materials and Devices III - Real-structure effects: Absorption edge of MgxZn1-xO, CdxZn1-xO, and n-type ZnO from ab-initio calculations

Schleife, André, Bechstedt, Friedhelm, Teherani, Ferechteh H., Look, David C., Rogers, David J.

Year:

2012

Language:

english

File:

PDF, 744 KB

english, 2012

23

Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides

Schleife, André, Bechstedt, Friedhelm

Journal:

Journal of Materials Research

Year:

2012

Language:

english

File:

PDF, 345 KB

english, 2012

24

SPIE Proceedings [SPIE SPIE Solar Energy + Technology - San Diego, California, United States (Sunday 25 August 2013)] Solar Hydrogen and Nanotechnology VIII - Conductivity and transparency of TiO 2 from first principles

Schleife, André, Varley, Joel B., Janotti, Anderson, Van de Walle, Chris G., Kanai, Yosuke, Prendergast, David

Year:

2013

Language:

english

File:

PDF, 3.29 MB

english, 2013

25

Auger recombination in sodium-iodide scintillators from first principles

McAllister, Andrew, Åberg, Daniel, Schleife, André, Kioupakis, Emmanouil

Journal:

Applied Physics Letters

Year:

2015

Language:

english

File:

PDF, 779 KB

english, 2015

26

Role of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First Principles Dynamics Simulation Study

Reeves, Kyle Gregory, Schleife, Andre, Correa, Alfredo, Kanai, Yosuke

Journal:

Year:

2015

Language:

english

File:

PDF, 1.04 MB

english, 2015

27

Quantum Dot Surface Engineering: Toward Inert Fluorophores with Compact Size and Bright, Stable Emission

Lim, Sung Jun, Ma, Liang, Schleife, André, Smith, Andrew M.

Journal:

Coordination Chemistry Reviews

Year:

2016

Language:

english

File:

PDF, 5.72 MB

english, 2016

28

First-principles study of codoping in lanthanum bromide

Erhart, Paul, Sadigh, Babak, Schleife, André, Åberg, Daniel

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 782 KB

english, 2015

29

states on the electronic and optical properties of

Shen, Jimmy-Xuan, Schleife, André, Janotti, Anderson, Van de Walle, Chris G.

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 978 KB

english, 2016

30

Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr3, BaI2, and SrI2

Schleife, André, Zhang, Xiao, Li, Qi, Erhart, Paul, Åberg, Daniel

Journal:

Journal of Materials Research

Year:

2017

Language:

english

File:

PDF, 692 KB

english, 2017

31

Structural, Electronic, and Optical Properties of K 2 Sn 3 O 7 with an Offset Hollandite Structure

McAuliffe, Rebecca D., Miller, Christopher A., Zhang, Xiao, Hulbert, Benjamin S., Huq, Ashfia, dela Cruz, Clarina, Schleife, André, Shoemaker, Daniel P.

Journal:

Inorganic Chemistry

Year:

2017

Language:

english

File:

PDF, 4.45 MB

english, 2017

32

Massively parallel first-principles simulation of electron dynamics in materials

Draeger, Erik W., Andrade, Xavier, Gunnels, John A., Bhatele, Abhinav, Schleife, André, Correa, Alfredo A.

Journal:

Journal of Parallel and Distributed Computing

Year:

2017

Language:

english

File:

PDF, 1.78 MB

english, 2017

33

Optical-helicity-driven magnetization dynamics in metallic ferromagnets

Choi, Gyung-Min, Schleife, André, Cahill, David G.

Journal:

Nature Communications

Year:

2017

Language:

english

File:

PDF, 406 KB

english, 2017

34

Optical determination of crystal phase in semiconductor nanocrystals

Lim, Sung Jun, Schleife, André, Smith, Andrew M.

Journal:

Nature Communications

Year:

2017

Language:

english

File:

PDF, 1.89 MB

english, 2017

35

Nonequilibrium BN-ZnO: Optical properties and excitonic effects from first principles

Zhang, Xiao, Schleife, André

Journal:

Physical Review B

Year:

2018

Language:

english

File:

PDF, 1.02 MB

english, 2018

36

Voltage-induced switching of an antiferromagnetically ordered topological Dirac semimetal

Kim, Youngseok, Kang, Kisung, Schleife, André, Gilbert, Matthew J.

Journal:

Physical Review B

Year:

2018

Language:

english

File:

PDF, 1.94 MB

english, 2018

37

Database-Driven Materials Selection for Semiconductor Heterojunction Design

Shapera, Ethan P., Schleife, André

Journal:

Advanced Theory and Simulations

Year:

2018

Language:

english

File:

PDF, 1.21 MB

english, 2018

38

Optical properties of In 2 O 3 from experiment and first-principles theory: influence of lattice screening

Schleife, André, Neumann, Maciej D, Esser, Norbert, Galazka, Zbigniew, Gottwald, Alexander, Nixdorf, Jakob, Goldhahn, Rüdiger, Feneberg, Martin

Journal:

New Journal of Physics

Year:

2018

Language:

english

File:

PDF, 1.38 MB

english, 2018

39

Novel diffusion mechanism in the presence of excited electrons?

Lee, Cheng-Wei, Schleife, André

Journal:

Materials Today

Year:

2018

Language:

english

File:

PDF, 596 KB

english, 2018

40

Electronic stopping and proton dynamics in InP, GaP, and In0.5Ga0.5P from first principles

Lee, Cheng-Wei, Schleife, André

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2018

Language:

english

File:

PDF, 1.43 MB

english, 2018

41

Semiconductor Heterojunction Design: Database-Driven Materials Selection for Semiconductor Heterojunction Design (Adv. Theory Simul. 10/2018)

Shapera, Ethan P., Schleife, André

Journal:

Advanced Theory and Simulations

Year:

2018

File:

PDF, 22.90 MB

2018

42

Hot-electron mediated ion diffusion in semiconductors for ion-beam nanostructuring

Lee, Cheng-Wei, Schleife, André

Journal:

Year:

2019

Language:

english

File:

PDF, 21.05 MB

english, 2019

43

Hot-electron mediated ion diffusion in semiconductors for ion-beam nanostructuring

Lee, Cheng-Wei, Schleife, André

Journal:

Year:

2019

File:

PDF, 21.05 MB

2019

44

from first principles

Leveillee, Joshua, Schleife, André

Journal:

Physical Review B

Year:

2019

Language:

english

File:

PDF, 1.68 MB

english, 2019

45

Tuning electronic structure in layered hybrid perovskites with organic spacer substitution

Leveillee, Joshua, Katan, Claudine, Even, Jacky, Ghosh, Dibyajyoti, Nie, Wanyi, Mohite, Aditya D., Tretiak, Sergei, Schleife, André, Neukirch, Amanda Joy

Journal:

Year:

2019

Language:

english

File:

PDF, 12.14 MB

english, 2019

46

Revealing the Sequence-Structure-Electronic Property Relation of Self-Assembling π-Conjugated Oligopeptides by Molecular and Quantum Mechanical Modeling

Thurston, Bryce, Shapera, Ethan, Tovar, John D., Schleife, André, Ferguson, Andrew L.

Journal:

Year:

2019

Language:

english

File:

PDF, 4.64 MB

english, 2019

47

A new family of anisotropic zinc-based semiconductors in a shallow energy landscape

Bhutani, Ankita, Zhang, Xiao, Behera, Piush, Thiruvengadam, Rangarajan, Murray, Shannon E, Schleife, André, Shoemaker, Daniel P.

Journal:

Chemistry of Materials

Year:

2019

File:

PDF, 2.54 MB

2019

48

Multislice Electron Scattering Simulations for Angstrom-Scale Magnetic Measurements with 4D-STEM

Nguyen, Kayla, Huang, Jeffrey, Karigerasi, Manohar, Kang, Kisung, Schleife, Andre, Shoemaker, Daniel, Cahill, David, Zuo, Jian-Min, Huang, Pinshane

Journal:

Microscopy and Microanalysis

Year:

2020

File:

PDF, 241 KB

2020

49

Detecting Vacancy-Induced Strain Field Oscillations via Deep Learning

Lee, Chia-Hao, Khan, Abid, Luo, Di, Santos, Tatiane, Shi, Chuqiao, Janicek, Blanka, Kang, Sangmin, Zhu, Wenjuan, Sobh, Nahil, Schleife, Andre, Clark, Bryan, Huang, Pinshane

Journal:

Microscopy and Microanalysis

Year:

2020

File:

PDF, 587 KB

2020