KSSOLV(Kohn−Sham solver)is a MAT-LAB(Matrix Laboratory)toolbox de-signed for solving the Kohn-Sham density functional theory(DFT)equations by us-ing the plane-wave basis set.Leveraging the powerful capabilities of MAT...KSSOLV(Kohn−Sham solver)is a MAT-LAB(Matrix Laboratory)toolbox de-signed for solving the Kohn-Sham density functional theory(DFT)equations by us-ing the plane-wave basis set.Leveraging the powerful capabilities of MATLAB’s parallel computing toolbox and an ad-vanced,optimized calculation workflow,KSSOLV uniquely enables efficient graph-ics processing unit(GPU)acceleration,making DFT calculations accessible on standard personal computing hardware.Here,KSSOLV-GPU 2.0,as the latest release,demonstrates substantial computational gains.In benchmarks,particularly involving calculations such as hybrid functionals and spin-polar-ized systems for complex band structure analysis,KSSOLV-GPU 2.0 achieves a speedup of more than an order of magnitude compared to conventional central processing unit based im-plementations.This significant acceleration marks a pivotal advancement in performing com-plex materials simulations,making KS-DFT increasingly accessible on personal computing platforms.展开更多
基金partly supported by the National Natural Science Foundation of China(42550106,22503093,22288201,22173093,21688102)the Innovation Program for Quantum Science and Technology(2021ZD0303306)+4 种基金the Strategic Priority Research Program of the Chinese Academy of Sciences(XDB1170000,XDB0450101)the National Key Research and Development Program of China(2016YFA0200604,2021YFB0300600)the Anhui Province Science and Technology Innovation Project(202423k09020010)the University of Science and Technology of China-Southwest University of Science and Technology Counterpart Cooperation and Development Joint Fund(KY2490002501)the Dream Set Off-Kunpeng&Ascend Seed Program。
文摘KSSOLV(Kohn−Sham solver)is a MAT-LAB(Matrix Laboratory)toolbox de-signed for solving the Kohn-Sham density functional theory(DFT)equations by us-ing the plane-wave basis set.Leveraging the powerful capabilities of MATLAB’s parallel computing toolbox and an ad-vanced,optimized calculation workflow,KSSOLV uniquely enables efficient graph-ics processing unit(GPU)acceleration,making DFT calculations accessible on standard personal computing hardware.Here,KSSOLV-GPU 2.0,as the latest release,demonstrates substantial computational gains.In benchmarks,particularly involving calculations such as hybrid functionals and spin-polar-ized systems for complex band structure analysis,KSSOLV-GPU 2.0 achieves a speedup of more than an order of magnitude compared to conventional central processing unit based im-plementations.This significant acceleration marks a pivotal advancement in performing com-plex materials simulations,making KS-DFT increasingly accessible on personal computing platforms.
