EXTREME-SCALE QUANTUM SIMULATIONS

EXTREME-SCALE QUANTUM SIMULATIONS (Fall 2024)

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Course Number: PHYS 760 (Selected Topics in Computational Physics)
Section: 50666R
Session: 001
Instructor: Aiichiro Nakano; office: VHE 610; email: anakano@usc.edu
Lecture: 12:00-1:20pm M W, DMC 202
Office Hour: 12:00-1:20pm F, VHE 610
CARC (Center for Advanced Research Computing) Office Hour: 2:30-5:00 pm T
Assignment Submission and Grade Posting: Brightspace
Prerequisites: (1) CSCI596 or basic experience in parallel computing; and (2) PHYS 516 or basic knowledge of numerical methods in computational sciences.
Textbooks: None; all course materials are provided online on the course Web page. See also:
Electronic structure, 2nd Ed., R. M. Martin (Cambridge Univ. Press, '20) -- comprehensive textbook
Electronic structure calculations for solids and molecules, J. Kohanoff (Cambridge, Univ. Press, '06) -- introduction to theory & computational methods
Density functional theory, 2nd Ed., D. S. Sholl & J. A. Steckel (Wiley, '23) -- practical introduction
Ab initio molecular dynamics, D. Marx & J. Hutter (Cambridge Univ. Press, '09)
Time-dependent density-functional theory, C. A. Ullrich (Oxford Univ. Press, '12),
Effective computation in physics, A. Scopatz & K. D. Huff (O'Reilly, '15)

Course Description
Computer simulation of quantum-mechanical dynamics has become an essential enabling technology for physical, chemical and biological sciences and engineering. Quantum-dynamics simulations on extreme-scale parallel supercomputers would provide unprecedented predictive power, but pose enormous challenges as well. This course surveys and projects algorithmic and computing technologies that will make quantum-dynamics simulations metascalable, i.e., "design once, continue to scale on future computer architectures".

The course first covers how the exponential time complexity for solving the quantum N-body problem is reduced to (1) O(N³) within the density functional theory (DFT), for which Walter Kohn received a Nobel chemistry prize in 1998, and (2) O(N) based on physical data-locality principles (e.g., Kohn's quantum nearsightedness principle). The course then introduces key abstractions (e.g., pseudopotentials and exchange-correlation functionals) and representation issues (e.g., plane-wave basis vs. real-space multigrids), which are necessary for efficient implementation of quantum molecular dynamics (QMD) simulations. This is followed by the design of QMD simulation algorithms on massively parallel supercomputers using message passing and multithreading, including our metascalable divide-conquer-recombine (DCR) algorithmic framework, as well as performance optimization on modern many-core processors and accelerators through memory hierarchies and vectorization. Advanced topics to be covered include (1) DCR approaches to excitation dynamics, (2) intersection of machine learning and quantum N-body problem, and (3) merger of quantum Monte Carlo (QMC) and QMD methods. The course ends with best software practices for co-developing extreme-scale QMD software for million-way parallelism.

Students will learn fundamental knowledge and gain hands-on experience in order to: (1) reduce the intractable quantum many-body problem to lower-complexity problems, while retaining the essential physics; (2) design scalable parallel algorithms for linear-scaling quantum-dynamics simulations; (3) develop metascalable quantum-dynamics software on current and future computer architectures.

Nonadiabatic quantum molecular dynamics simulation to study photoexcitation dynamics in MoSe₂ bilayer [M.-F. Lin et al., Nature Commun. 8, 1745 (2017)].

Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics [T. Linker et al., Science Adv. 8, eabk2625 (2022)].

Announcements

8/26 (M): Class begins.
8/28 (W): Registration is open till Sep. 16 (M) for the ALCF Hands-on HPC Workshop (Oct. 29-31, Argonne National Laboratory, IL).
9/2 (M): Labor day--no class.
9/4 (W): You have been added as a user of the project, anakano_429, at CARC, and given access to the reading list, from which you can choose a paper to discuss in the class.
9/4 (W): The Office of International Services (OIS) has informed us that the US Citizenship and Immigration Services (USCIS) has begun auditing the physical location of our F-1 international students. US immigration regulations require physical in-person class attendance for students on F-1 visas during the Fall and Spring semesters. Students who need exam or attendance accommodations related to accessibility and illness should go through the university's Office of Student Accessibility Services (OSAS) office to receive approval for such accommodations; please contact the VASE Academic Services and Programs team for guidance.
9/17 (T): CARC in-person office hour has resumed: Leavey Library 3L, 2:30-5:00 pm every Tuesday.
9/18 (W): Seminar by Prof. Marina Filip (Oxford) on Understanding excitons in chemically and structurally heterogeneous semiconductors at 2 pm in KAP 145.
9/20 (F): CARC workshop on Installing and using software on CARC systems at 10 am.
9/23 (M): Seminar by Prof. Zlatko Papic (Univ. of Leeds) on Quantum many-body scars: a new paradigm of order amidst quantum chaos at 10:30 am in MCB 102.
9/24 (T): Seminar by Dr. Albert Musaelian (Harvard) on Designing neural network architectures for effective scientific computing at 4 pm in ZHS 352.
9/27 (F): CARC workshop on Running jobs on CARC systems at 10 am.
10/2 (W): Seminar by Dr. Yu Zhang (Los Alamos National Lab.) on Light-matter hybridization and entanglement from the first principles at 7 am on Zoom (see the meeting ID in the seminar link above).
10/2 (W): Assignment 1 due at 11:59 pm.
10/3 (Th): Workshop on Frontiers of Engineered Coherent Matter and Systems at 5 am-3:15 pm; register.
10/8 (T): See the 2024 Nobel prize in physics for John Hopfield & Geoffrey Hinton on machine learning with artificial neural networks.
10/9 (W): See the 2024 Nobel prize in chemistry for David Baker, Demis Hassabis, & John Jumper on computational protein design & deep-learning prediction of protein structures.
10/9 (W): Please use Brightspace forum to discuss paper-discussion topics & final-project ideas.
10/11 (F): Fall recess.
10/16 (W): Assignment 2 due at 11:59 pm.
10/21 (M): See the news on Oracle's planned Zettaflop/s computer in 2025.
10/28 (M): Registration is open for USC Quantum Technologies Forum on Thursday, Nov. 7, 9 am-6 pm.
10/30 (W): Assignment 3 due at 11:59 pm.
11/7 (Th): USC Quantum Technologies Forum at 9 am-6 pm in Town & Gown.
11/11 (M): Veterans day--no class.
11/16 (Sa) & 17 (Su): Awe & Wonder -- dance performances inspired by scientists in AI & metaverse, including my quantum simulations on supercomputers.
11/27 (W) & 11/29 (F): Thanksgiving holiday--no class.
12/13 (F): Final project report due.

Class Schedule

8/26 (M): Course information
8/28 (W): Introduction
9/4 (W): Quantum molecular dynamics (QMD): slide; notes on QMD summary, QMD equation, adiabatic approximation
9/9 (M): Density functional theory (DFT): slide; note; notes on DFT for superconductors, excitation-energy balance sheet, ensemble local-field dynamics
9/11 (W): Lecture on exchange-correlation functional.
9/16 (M): Lecture on pseudopotentials
9/18 (W): Lecture on representation and solution: plane-wave representation & self-consistent field (SCF) solution
9/23 (M): Getting started with QXMD software -- please bring your laptop to the class; see also slides 2-8 in Message Passing Interface programming (CSCI 596) about the Discovery cluster; how to build QXMD; continued lecture on representation & solution: advanced topics
9/25 (W): Hands-on assignment 1: Born-Oppenheimer molecular dynamics (BOMD); see instruction; also install the VMD software following the instruction on slide 4 of VMD lecture
9/30 (M): Linear-scaling QMD basics: slides
10/2 (W): Advanced linear-scaling QMD methods; Lanczos methods for linear-scaling eigensolution
10/7 (M): Metascalable linear-scaling QMD methods; singular value decomposition (SVD); paper-topic discussion
10/9 (W): Hands-on assignment 2: construct your own projector augmented waves (PAW); do-it-yourself PAW; 2024 Nobel prize
10/14 (M): Final-project discussion; notes on final project
10/16 (W): Lecture on nonadiabatic quantum molecular dynamics (NAQMD): slides
10/21 (M): Lecture on linear-response time-dependent density functional theory (LR-TDDFT)
10/23 (W): Hands on assignment 3: NAQMD
10/28 (M): Lecture on divide-&-conquer Maxwell-Ehrenfest-surface hopping (DC-MESH) simulation: slides
10/30 (W): Lecture on parallel QMD; see also parallel quantum dynamics (QD)
11/4 (M): Lecture on advanced parallel QMD
11/6 (W): Discussion on Hamiltonian simulation on quantum circuits led by King: (1) Kalev-QuantumDynamicsViaOffDiagonalSeriesExpansion-Quantum21.pdf, (2) Low-InteractionPictureHamiltonianSim-arXiv19.pdf, (3) Berry-TaylorHamiltonianDynamics-PRL15.pdf; final-project discussion
11/13 (W): Discussion on quantum electron density functional theory (QEDFT) and its application to photo-induced superconductivity led by Chengyu, Tian, and Tyler: (1) Schafer-QEDFT-PNAS21.pdf, (2) Lu-QED-XC-PRA24.pdf, (3) Lu-PhotoinducedSuperconductivity-arXiv24.pdf
11/18 (M): Lecture on recent advances in pushing back the system-size and accuracy limitations in density functional theory by Prof. Vikram Gavini (Michigan)
11/20 (W): Hands on assignment 4: LR-TDDFT; discussion on final projects
11/25 (M): Discussion on open GPU programming & quantum-centric supercomputing for science led by Edward, Shoko, and Taufeq: (1) Fattebert-QMGPU-JCP24.pdf, (2) RobledoMoreno-QuantumCentericSupercomputChem-arXiv24.pdf, (3) Kanno-QSCI-arXiv23.pdf; discussion on quantum chemistry on quantum circuits led by Devika and Nayanthara: (1) Kim-EOM-UCC-JPCA24.pdf, (2) Kumar-qLR-JCTC23.pdf
12/2 (M): Neural-network quantum molecular dynamics (NNQMD): slides
12/4 (W): Final project presentations