Volker Blum

State of FHI-aims

Electronic Structure Theory with Numeric Atom-Centered Basis Functions Berlin / Online, June 22, 2020

Duke University,Durham, NC, USA

http://aims.pratt.duke.edu

Sebastian KokottFHI Berlin

Florian MerzLenovo / MPCDF, Garching

Volker Blum

State of FHI-aims

Electronic Structure Theory with Numeric Atom-Centered Basis Functions Berlin / Online, June 22, 2020

Duke University,Durham, NC, USA

http://aims.pratt.duke.edu

Sebastian KokottFHI Berlin

Florian MerzLenovo / MPCDF, Garching

Welcome!

Outline

Why FHI-aims?

Where Are We? (Community, Applications, New Developments)

A Particular Development: More Efficient Hybrid DFT(Florian Merz, Lenovo / MPCDF)

Why FHI-aims?

Vision: Quantum mechanics based simulations of real, complexmolecules, materials and their properties without a priori precision and accuracy limitations.

→ Algorithmic choices and priorities:

• All-electron• Non-periodic and periodic systems on equal footing• Scalability to large systems (thousands of atoms) without precision limitations• Seamless scalability from laptop to massively parallel and/or new HPC architectures

Critical choice

• Numeric atom-centered basis functions (accurate representation of occupied orbitals and densities)

Where Are We?

- 16 years of development history- Well over 100 contributors (small and large)- >1,500 citations, >250 citations/yr., growing

>2,250 git repository commits since 2018 workshop:Alaa Akoush, Sheng Bi, Volker Blum, Connor Box, Daniel Bultrini, Christian Carbogno, Karen Findanyan, Jakob Filser, Dorothea Golze, Ville Havu, Jan Hermann, Lukas Hörmann, William Huhn, Matthias Kahk, Levi Keller, Matthias Kick, Jan Kloppenburg, Florian Knoop, Gabrielle Koknat, Sebastian Kokott, Raul Laasner, Maja-Olivia Lenz, Chi (Garnett) Liu, Andrew Logsdail, Florian Merz, Georg Michelitsch, Harald Oberhofer, Tom Purcell, Nathaniel Raimbault, Xinguo Ren, Mariana Rossi, Honghui Shang, Markus Sinstein, Ruyi Song, Suzy Wallace, Yanyong Wang, Yi Yao, Victor Yu, Igor Ying Zhang, Rudong Zhao, Yuanuyan Zhou, Tong Zhu

Thank You!!

How Are “We” Organized

FHI-aims now licensed through MS1P e.V. - registered non-profit organization, objective is support of basic science

How Are “We” Organized

FHI-aims now licensed through MS1P e.V. - registered non-profit organization, objective is support of basic science

“aimsclub” continues to be used for registration, “stable” versions, but actual community is now much better organized elsewhere:

How Are “We” Organized

FHI-aims now licensed through MS1P e.V. - registered non-profit organization, objective is support of basic science

“aimsclub” continues to be used for registration, “stable” versions, but actual community is now much better organized elsewhere:

Slack Channel - fhi-aims.slack.com, 266 users on June 20, very active conversation (thanks!)

How Are “We” Organized

FHI-aims now licensed through MS1P e.V. - registered non-profit organization, objective is support of basic science

“aimsclub” continues to be used for registration, “stable” versions, but actual community is now much better organized elsewhere:

Slack Channel - fhi-aims.slack.com, 266 users on June 20, very active conversation (thanks!)

Wiki, issue tracker, development: https://aims-git.rz-berlin.mpg.de For everyone - 332 users on June 20

How Are “We” Organized

FHI-aims now licensed through MS1P e.V. - registered non-profit organization, objective is support of basic science

“aimsclub” continues to be used for registration, “stable” versions, but actual community is now much better organized elsewhere:

Slack Channel - fhi-aims.slack.com, 266 users on June 20, very active conversation (thanks!)

Wiki, issue tracker, development: https://aims-git.rz-berlin.mpg.de For everyone - 332 users on June 20

Preferred Operation:

• Discussion, quick questions, resolution in Slack Channel• Log and continue any longer-term important discussions in aims-git issue tracker

Bridging Across Communities

Embedding, Development in Broader Frameworks:

Isolated Modular

Oliveira et al., “The CECAM Electronic Structure Library and the modular software development paradigm,” The Journal of Chemical Physics, accepted (2020). arXiv:2005.05756

Bridging Across Communities

Embedding, Development in Broader Frameworks:

Isolated Modular

Oliveira et al., “The CECAM Electronic Structure Library and the modular software development paradigm,” The Journal of Chemical Physics, accepted (2020). arXiv:2005.05756

Yu et al., “ELSI -- An Open Infrastructure for Electronic Structure Solvers” Comput. Phys. Commun., accepted (2020). arXiv:1912.13403

ELPA, PEXSI, NTPoly, MAGMA, …

Bridging Across Communities

Embedding, Development in Broader Frameworks:

Isolated Modular

Oliveira et al., “The CECAM Electronic Structure Library and the modular software development paradigm,” The Journal of Chemical Physics, accepted (2020). arXiv:2005.05756

LibXC

dftatom, spglib, libmbd, …

Yu et al., “ELSI -- An Open Infrastructure for Electronic Structure Solvers” Comput. Phys. Commun., accepted (2020). arXiv:1912.13403

ELPA, PEXSI, NTPoly, MAGMA, …

Bridging Across Communities

Embedding, Development in Broader Frameworks:

Isolated Modular

Oliveira et al., “The CECAM Electronic Structure Library and the modular software development paradigm,” The Journal of Chemical Physics, accepted (2020). arXiv:2005.05756

LibXC

dftatom, spglib, libmbd, …

Yu et al., “ELSI -- An Open Infrastructure for Electronic Structure Solvers” Comput. Phys. Commun., accepted (2020). arXiv:1912.13403

ELPA, PEXSI, NTPoly, MAGMA, …

FHI-vibesAMS/GRACEGAtor/GenarrisPhonopy, …

Bridging Across Communities

Embedding, Development in Broader Frameworks:

Isolated Modular

Oliveira et al., “The CECAM Electronic Structure Library and the modular software development paradigm,” The Journal of Chemical Physics, accepted (2020). arXiv:2005.05756

LibXC

dftatom, spglib, libmbd, …

Yu et al., “ELSI -- An Open Infrastructure for Electronic Structure Solvers” Comput. Phys. Commun., accepted (2020). arXiv:1912.13403

ELPA, PEXSI, NTPoly, MAGMA, …

FHI-vibesAMS/GRACEGAtor/GenarrisPhonopy, …

Graphical Interface: https://gims.ms1p.org(Sebastian Kokott)

GIMS - Browser-Based Graphical Interface (→S. Kokott)

GIMS - Browser-Based Graphical Interface (→S. Kokott)

What Can “We” Do?

Reliable “DFT and Beyond” for Complex Molecules, Materials

What Can “We” Do?

Reliable “DFT and Beyond” for Complex Molecules, Materials

O-I hybrid 400 atoms/unit cell,

HSE06+SOCLiu et al., PRL 121, 146401

O-I hybrid interface ~1,000 atoms/unit cell,

HSE06Janke et al.,

Electr. Structure (2020)

Blum involvement.Shameless plug.

What Can “We” Do?

Reliable “DFT and Beyond” for Complex Molecules, MaterialsLots more ongoingThis workshop:- Full relativity- RPA gradients- Dynamical CI- Grand canonical REX- Coupled cluster- SCAN-SIC- GW for core levels- Symmetry- Embedding- Better van der Waals- Response theory- Anharmonic vibronic couplings- Topological invariants- Electronic friction- …

O-I hybrid 400 atoms/unit cell,

HSE06+SOCLiu et al., PRL 121, 146401

O-I hybrid interface ~1,000 atoms/unit cell,

HSE06Janke et al.,

Electr. Structure (2020)

Blum involvement.Shameless plug.

What Can “We” Do?

Reliable “DFT and Beyond” for Complex Molecules, MaterialsLots more ongoingThis workshop:- Full relativity- RPA gradients- Dynamical CI- Grand canonical REX- Coupled cluster- SCAN-SIC- GW for core levels- Symmetry- Embedding- Better van der Waals- Response theory- Anharmonic vibronic couplings- Topological invariants- Electronic friction- …

O-I hybrid 400 atoms/unit cell,

HSE06+SOCLiu et al., PRL 121, 146401

O-I hybrid interface ~1,000 atoms/unit cell,

HSE06Janke et al.,

Electr. Structure (2020)

Blum involvement.Shameless plug.

One thing that benefits us all: Scalability of the underlying “engine”→ Florian Merz, Hybrid DFT (next)