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1

The Elephant in the Room of Density Functional Theory Calculations

Jensen, Stig Rune, Saha, Santanu, Flores-Livas, José A., Huhn, William, Blum, Volker, Goedecker, Stefan, Frediani, Luca

Journal:

The Journal of Physical Chemistry Letters

Année:

2017

Langue:

english

Fichier:

PDF, 3.65 MB

english, 2017

2

Multiscale approach for simulations of Kelvin probe force microscopy with atomic resolution

Sadeghi, Ali, Baratoff, Alexis, Ghasemi, S. Alireza, Goedecker, Stefan, Glatzel, Thilo, Kawai, Shigeki, Meyer, Ernst

Journal:

Physical Review B

Année:

2012

Langue:

english

Fichier:

PDF, 2.11 MB

english, 2012

3

An efficient 3-dim FFT for plane wave electronic structure calculations on massively parallel machines composed of multiprocessor nodes

Stefan Goedecker, Mireille Boulet, Thierry Deutsch

Journal:

Computer Physics Communications

Année:

2003

Langue:

english

Fichier:

PDF, 97 KB

english, 2003

4

Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications

Botti, Silvana, Flores-Livas, José A., Amsler, Maximilian, Goedecker, Stefan, Marques, Miguel A. L.

Journal:

Physical Review B

Année:

2012

Langue:

english

Fichier:

PDF, 487 KB

english, 2012

5

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

Willand, Alex, Kvashnin, Yaroslav O., Genovese, Luigi, Vázquez-Mayagoitia, Álvaro, Deb, Arpan Krishna, Sadeghi, Ali, Deutsch, Thierry, Goedecker, Stefan

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 650 KB

english, 2013

6

carbon allotropes under pressure: A density functional theory study

Flores-Livas, José A., Lehtovaara, Lauri, Amsler, Maximilian, Goedecker, Stefan, Pailhès, Stéphane, Botti, Silvana, San Miguel, Alfonso, Marques, Miguel A. L.

Journal:

Physical Review B

Année:

2012

Langue:

english

Fichier:

PDF, 506 KB

english, 2012

7

Linear scaling electronic structure methods

Goedecker, Stefan

Journal:

Review of Modern Physics

Année:

1999

Langue:

english

Fichier:

PDF, 486 KB

english, 1999

8

Solution of Multiscale Partial Differential Equations Using Wavelets

Goedecker, Stefan, Ivanov, Oleg

Journal:

Computers in Physics

Année:

1998

Langue:

english

Fichier:

PDF, 1.19 MB

english, 1998

9

Daubechies wavelets for linear scaling density functional theory

Mohr, Stephan, Ratcliff, Laura E., Boulanger, Paul, Genovese, Luigi, Caliste, Damien, Deutsch, Thierry, Goedecker, Stefan

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.55 MB

english, 2014

10

Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon

De, Sandip, Willand, Alexander, Amsler, Maximilian, Pochet, Pascal, Genovese, Luigi, Goedecker, Stefan

Journal:

Physical Review Letters

Année:

2011

Langue:

english

Fichier:

PDF, 532 KB

english, 2011

11

Accurate and efficient linear scaling DFT calculations with universal applicability

Mohr, Stephan, Ratcliff, Laura E., Genovese, Luigi, Caliste, Damien, Boulanger, Paul, Goedecker, Stefan, Deutsch, Thierry

Journal:

Physical Chemistry Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 3.48 MB

english, 2015

12

Performance Optimization of Numerically Intensive Codes || Appendix

Goedecker, Stefan, Hoisie, Adolfy

Année:

2001

Langue:

english

Fichier:

PDF, 69 KB

english, 2001

13

Performance Optimization of Numerically Intensive Codes || 3. A Few Basic Efficiency Guidelines

Goedecker, Stefan, Hoisie, Adolfy

Année:

2001

Langue:

english

Fichier:

PDF, 190 KB

english, 2001

14

Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways

Schaefer, Bastian, Mohr, Stephan, Amsler, Maximilian, Goedecker, Stefan

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.98 MB

english, 2014

15

Low-density silicon allotropes for photovoltaic applications

Amsler, Maximilian, Botti, Silvana, Marques, Miguel A. L., Lenosky, Thomas J., Goedecker, Stefan

Journal:

Physical Review B

Année:

2015

Langue:

english

Fichier:

PDF, 3.66 MB

english, 2015

16

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

Ghasemi, S. Alireza, Hofstetter, Albert, Saha, Santanu, Goedecker, Stefan

Journal:

Physical Review B

Année:

2015

Langue:

english

Fichier:

PDF, 552 KB

english, 2015

17

Ultralow Thermal Conductivity in Full Heusler Semiconductors

He, Jiangang, Amsler, Maximilian, Xia, Yi, Naghavi, S. Shahab, Hegde, Vinay I., Hao, Shiqiang, Goedecker, Stefan, Ozoliņš, Vidvuds, Wolverton, Chris

Journal:

Physical Review Letters

Année:

2016

Langue:

english

Fichier:

PDF, 718 KB

english, 2016

18

Metastable exohedrally decorated Borospherene B40

Saha, Santanu, Genovese, Luigi, Goedecker, Stefan

Journal:

Scientific Reports

Année:

2017

Langue:

english

Fichier:

PDF, 2.36 MB

english, 2017

19

Computational acceleration of prospective dopant discovery in cuprous iodide

Graužinytė, Miglė, Botti, Silvana, Marques, Miguel A. L., Goedecker, Stefan, Flores-Livas, José A.

Journal:

Physical Chemistry Chemical Physics

Année:

2019

Langue:

english

Fichier:

PDF, 4.49 MB

english, 2019

20

cage: Levinthal's paradox revisited

De, Deb Sankar, Schaefer, Bastian, von Issendorff, Bernd, Goedecker, Stefan

Journal:

Physical Review B

Année:

2020

Fichier:

PDF, 1.78 MB

2020

21

Daubechies wavelets for high performance electronic structure calculations: The BigDFT project

Luigi Genovese, Brice Videau, Matthieu Ospici, Thierry Deutsch, Stefan Goedecker, Jean-François Méhaut

Journal:

Comptes Rendus Mécanique

Année:

2011

Fichier:

PDF, 558 KB

2011

22

Excessive stomach inflation causing gut ischaemia

Peter Paal, Stefan Schmid, Holger Herff, Achim von Goedecke, Thomas Mitterlechner, Volker Wenzel

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 257 KB

english, 2009

23

Optimization and parallelization of a force field for silicon using OpenMP

Stefan Goedecker

Journal:

Computer Physics Communications

Année:

2002

Langue:

english

Fichier:

PDF, 169 KB

english, 2002

24

Energy landscape of silicon tetra-interstitials using an optimized classical potential

Yaojun A. Du, Thomas J. Lenosky, Richard G. Hennig, Stefan Goedecker, John W. Wilkins

Journal:

physica status solidi (b)

Année:

2011

Langue:

english

Fichier:

PDF, 352 KB

english, 2011

25

Novel Structural Motifs in Low Energy Phases of LiAlH_{4}

Amsler, Maximilian, Flores-Livas, José A., Huan, Tran Doan, Botti, Silvana, Marques, Miguel A. L., Goedecker, Stefan

Journal:

Physical Review Letters

Année:

2012

Langue:

english

Fichier:

PDF, 552 KB

english, 2012

26

Connecting μ-fluidics to electron microscopy

Simon Kemmerling, Jörg Ziegler, Gabriel Schweighauser, Stefan A. Arnold, Dominic Giss, Shirley A. Müller, Philippe Ringler, Kenneth N. Goldie, Nils Goedecke, Andreas Hierlemann, Henning Stahlberg, And

Journal:

Journal of Structural Biology

Année:

2012

Langue:

english

Fichier:

PDF, 1.44 MB

english, 2012

27

Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems

Goedecker, Stefan

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 436 KB

english, 2004

28

Questioning the existence of a unique ground-state structure for Si clusters

Hellmann, Waldemar, Hennig, R. G., Goedecker, Stefan, Umrigar, C. J., Delley, Bernard, Lenosky, T.

Journal:

Physical Review B

Année:

2007

Langue:

english

Fichier:

PDF, 311 KB

english, 2007

29

Structural metastability of endohedral silicon fullerenes

Willand, Alex, Gramzow, Matthias, Alireza Ghasemi, S., Genovese, Luigi, Deutsch, Thierry, Reuter, Karsten, Goedecker, Stefan

Journal:

Physical Review B

Année:

2010

Langue:

english

Fichier:

PDF, 184 KB

english, 2010

30

Crystal structure prediction using the minima hopping method

Amsler, Maximilian, Goedecker, Stefan

Journal:

The Journal of Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 1.03 MB

english, 2010

31

Global Minimum Determination of the Born-Oppenheimer Surface within Density Functional Theory

Goedecker, Stefan, Hellmann, Waldemar, Lenosky, Thomas

Journal:

Physical Review Letters

Année:

2005

Langue:

english

Fichier:

PDF, 148 KB

english, 2005

32

A Minima Hopping Study of All-Atom Protein Folding and Structure Prediction

Roy, Shantanu, Goedecker, Stefan, Field, Martin J., Penev, Evgeni

Journal:

Journal of Physical Chemistry B

Année:

2009

Langue:

english

Fichier:

PDF, 2.10 MB

english, 2009

33

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Huan, Tran Doan, Amsler, Maximilian, Tuoc, Vu Ngoc, Willand, Alexander, Goedecker, Stefan

Journal:

Physical Review B

Année:

2012

Langue:

english

Fichier:

PDF, 2.97 MB

english, 2012

34

Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods

Ghasemi, S. Alireza, Amsler, Maximilian, Hennig, Richard G., Roy, Shantanu, Goedecker, Stefan, Lenosky, Thomas J., Umrigar, C. J., Genovese, Luigi, Morishita, Tetsuya, Nishio, Kengo

Journal:

Physical Review B

Année:

2010

Langue:

english

Fichier:

PDF, 484 KB

english, 2010

35

Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures

Genovese, Luigi, Ospici, Matthieu, Deutsch, Thierry, Méhaut, Jean-François, Neelov, Alexey, Goedecker, Stefan

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 689 KB

english, 2009

36

Electrostatic interactions with dielectric samples in scanning probe microscopies

Sadeghi, Ali, Baratoff, Alexis, Goedecker, Stefan

Journal:

Physical Review B

Année:

2013

Langue:

english

Fichier:

PDF, 538 KB

english, 2013

37

Carbon structures and defect planes in diamond at high pressure

Botti, Silvana, Amsler, Maximilian, Flores-Livas, José A., Ceria, Paul, Goedecker, Stefan, Marques, Miguel A. L.

Journal:

Physical Review B

Année:

2013

Langue:

english

Fichier:

PDF, 737 KB

english, 2013

38

The performance of minima hopping and evolutionary algorithms for cluster structure prediction

Schönborn, Sandro E., Goedecker, Stefan, Roy, Shantanu, Oganov, Artem R.

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 457 KB

english, 2009

39

Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations

Kawai, Shigeki, Sadeghi, Ali, Feng, Xu, Lifen, Peng, Pawlak, Rémy, Glatzel, Thilo, Willand, Alexander, Orita, Akihiro, Otera, Junzo, Goedecker, Stefan, Meyer, Ernst

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 2.21 MB

english, 2013

40

High-Pressure Structures of Disilane and Their Superconducting Properties

Flores-Livas, José A., Amsler, Maximilian, Lenosky, Thomas J., Lehtovaara, Lauri, Botti, Silvana, Marques, Miguel A. L., Goedecker, Stefan

Journal:

Physical Review Letters

Année:

2012

Langue:

english

Fichier:

PDF, 1.66 MB

english, 2012

41

-Boron (111) Surface

Amsler, Maximilian, Botti, Silvana, Marques, Miguel A. L., Goedecker, Stefan

Journal:

Physical Review Letters

Année:

2013

Langue:

english

Fichier:

PDF, 3.71 MB

english, 2013

42

Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape

De, Sandip, Schaefer, Bastian, Sadeghi, Ali, Sicher, Michael, Kanhere, D. G., Goedecker, Stefan

Journal:

Physical Review Letters

Année:

2014

Langue:

english

Fichier:

PDF, 1.07 MB

english, 2014

43

Boron aggregation in the ground states of boron-carbon fullerenes

Mohr, Stephan, Pochet, Pascal, Amsler, Maximilian, Schaefer, Bastian, Sadeghi, Ali, Genovese, Luigi, Goedecker, Stefan

Journal:

Physical Review B

Année:

2014

Langue:

english

Fichier:

PDF, 1.16 MB

english, 2014

44

A customized 3D GPU Poisson solver for free boundary conditions

Dugan, Nazim, Genovese, Luigi, Goedecker, Stefan

Journal:

Computer Physics Communications

Année:

2013

Langue:

english

Fichier:

PDF, 740 KB

english, 2013

45

Correction to Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations

Kawai, Shigeki, Sadeghi, Ali, Xu, Feng, Peng, Lifen, Pawlak, Rémy, Glatzel, Thilo, Willand, Alexander, Orita, Akihiro, Otera, Junzo, Goedecker, Stefan, Meyer, Ernst

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 44 KB

english, 2014

46

A Fourfold Coordinated Point Defect in Silicon

Goedecker, Stefan, Deutsch, Thierry, Billard, Luc

Journal:

Physical Review Letters

Année:

2002

Langue:

english

Fichier:

PDF, 360 KB

english, 2002

47

Growth and Structural Properties of Mg N ( N = 10–56) Clusters: Density Functional Theory Study

Heidari, Ideh, De, Sandip, Ghazi, S. M., Goedecker, Stefan, Kanhere, D. G.

Journal:

Journal of Physical Chemistry A

Année:

2011

Langue:

english

Fichier:

PDF, 4.16 MB

english, 2011

48

Chemical Wiring and Soldering toward All-Molecule Electronic Circuitry

Okawa, Yuji, Mandal, Swapan K., Hu, Chunping, Tateyama, Yoshitaka, Goedecker, Stefan, Tsukamoto, Shigeru, Hasegawa, Tsuyoshi, Gimzewski, James K., Aono, Masakazu

Journal:

Journal of the American Chemical Society

Année:

2011

Langue:

english

Fichier:

PDF, 5.64 MB

english, 2011

49

Correction to “Growth and Structural Properties of Mg N ( N = 10–56) Clusters: Density Functional Theory Study”

Heidari, Ideh, De, Sandip, Ghazi, S. M., Goedecker, Stefan, Kanhere, D. G.

Journal:

Journal of Physical Chemistry A

Année:

2012

Fichier:

PDF, 598 KB

2012

50

Isomerism and Structural Fluxionality in the Au 26 and Au 26– Nanoclusters

Schaefer, Bastian, Pal, Rhitankar, Khetrapal, Navneet S., Amsler, Maximilian, Sadeghi, Ali, Blum, Volker, Zeng, Xiao Cheng, Goedecker, Stefan, Wang, Lai-Sheng

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 7.01 MB

english, 2014