# Parallel transport time-dependent density functional theory calculations with hybrid functional on summit

@article{Jia2019ParallelTT, title={Parallel transport time-dependent density functional theory calculations with hybrid functional on summit}, author={Weile Jia and Lin-wang Wang and Lin Lin}, journal={Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis}, year={2019} }

Real-time time-dependent density functional theory (rt-TDDFT) with hybrid exchange-correlation functional has wide-ranging applications in chemistry and material science simulations. However, it can be thousands of times more expensive than a conventional ground state DFT simulation, and hence is limited to small systems. In this paper, we accelerate hybrid functional rt-TDDFT calculations using the parallel transport gauge formalism, and the GPU implementation on Summit. Our implementation can…

## 8 Citations

### Electron dynamics in extended systems within real-time time-dependent density-functional theory

- Computer ScienceMRS Communications
- 2022

This work extensively explore the shortcomings for describing electron–electron scattering in real time and compare to many-body perturbation theory, and focuses on the Qb@ll code, which has been used for these types of simulations over the last years.

### Accelerating Parallel First-Principles Excited-State Calculation by Low-Rank Approximation with K-Means Clustering

- Computer ScienceICPP
- 2022

This work presents a massively parallel implementation of linear-response TDDFT (LR-TDDFT) and reduces the complexity by combining K-Means clustering based low-rank approximation with iterative eigensolve algorithm to significantly reduce the cost of computation and memory.

### Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory

- PhysicsJ. Comput. Phys.
- 2022

### On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

- Computer ScienceFrontiers in Chemistry
- 2020

A three-level parallelism scheme for the distributed numerical integration of the exchange-correlation potential in the Gaussian basis set discretization of the Kohn–Sham equations on large computing clusters consisting of multiple GPUs per compute node is proposed.

### the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing

- Computer Science
- 2020

A three-level parallelism scheme for the distributed numerical integration of the exchange-correlation potential in the Gaussian basis set discretization of the Kohn-Sham equations on large computing clusters consisting of multiple GPUs per compute node is Purposeed.

### Large-scale ab initio simulation of light–matter interaction at the atomic scale in Fugaku

- PhysicsInt. J. High Perform. Comput. Appl.
- 2022

In the field of optical science, it is becoming increasingly important to observe and manipulate matter at the atomic scale using ultrashort pulsed light. For the first time, we have performed the ab…

### Carbon Kagome Nanotubes -- quasi-one-dimensional nanostructures with flat bands

- Physics
- 2023

We introduce carbon Kagome nanotubes (CKNTs) — a new allotrope of carbon formed by rolling up sheets of Kagome graphene, and investigate the properties of this material using ﬁrst principles…

### Cardinal acceleration of calculations of giant biomolecules by quantum chemistry methods, requiring the use of supercomputers and / or GRID systems

- Physics
- 2020

Расчеты электронной структуры молекул квантовохимическими методами давно проводятся с использованием суперЭВМ. Сегодня они проводятся на лидере суперкомпьютерного списка TOP500 и будут осуществляться…

## References

SHOWING 1-10 OF 49 REFERENCES

### Fast Real-Time Time-Dependent Density Functional Theory Calculations with the Parallel Transport Gauge.

- PhysicsJournal of chemical theory and computation
- 2018

Real-time time-dependent density functional theory calculations can be significantly accelerated using a combination of the parallel transport gauge and implicit integrators, and the resulting scheme can be used to accelerate any electronic structure software that uses a Schrödinger representation.

### Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation

- Computer ScienceComput. Phys. Commun.
- 2019

### Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

- Computer ScienceJournal of physics. Condensed matter : an Institute of Physics journal
- 2018

This work presents a highly optimized multiple graphics processing unit implementation of the exact exchange operator which allows one to perform fast hybrid functional density-functional theory (DFT) calculations with systematic basis sets without additional approximations for up to a thousand atoms.

### Large scale plane wave pseudopotential density functional theory calculations on GPU clusters

- Computer Science2011 International Conference for High Performance Computing, Networking, Storage and Analysis (SC)
- 2011

This work presents the implementation of the density functional theory (DFT) plane wave pseudopotential (PWP) calculations on GPU clusters, and is the first GPU DFT-PWP code scalable to large number of CPU/GPU computing units.

### Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

- Computer ScienceJournal of physics. Condensed matter : an Institute of Physics journal
- 2012

The results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.

### The analysis of a plane wave pseudopotential density functional theory code on a GPU machine

- Computer ScienceComput. Phys. Commun.
- 2013

### DGDFT: A massively parallel method for large scale density functional theory calculations.

- PhysicsThe Journal of chemical physics
- 2015

DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms, and results from a two-level parallelization scheme that will be described in detail.

### Fast hybrid density-functional computations using plane-wave basis sets

- Computer ScienceElectronic Structure
- 2019

A new, very fast, implementation of the exact (Fock) exchange operator for electronic-structure calculations within the plane-wave pseudopotential method is described and carefully validated, using an orbital localization procedure that reduces the number of exchange integrals to be computed at each evaluation.

### A scalable and accurate algorithm for the computation of Hartree-Fock exchange

- Computer ScienceComput. Phys. Commun.
- 2010

### VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron

- Materials ScienceComput. Phys. Commun.
- 2012