Acceleration of Semiempirical Electronic Structure Theory Calculations on Consumer-Grade GPUs Using Mixed-Precision Density Matrix Purification

For semiempirical electronic structure methods, solving the Roothaan–Hall equations to determine the one-electron density matrix is generally the computational bottleneck. Therefore, alternatives have been proposed to directly solve for the one-electron density matrix without the need to solve for t...

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主要作者:	Pit Steinbach (12795798) (author)
其他作者:	Christoph Bannwarth (1618093) (author)
出版:	2025
主題:	Biophysics Biochemistry Physiology Biotechnology Cancer Computational Biology Space Science Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified Information Systems not elsewhere classified intel onemkl dsygvd electron density matrix cusolver dsygvd diagonalization commodity computing hardware 1000 basis functions mp scheme compared xtb method using gpus tailored mixed significantly impacted significant accelerations semiempirical gfn2 purification polynomials particular interest orbitals first operations carried niklasson ’ molecular dynamics metadynamic simulations grade gpus gpus ). gives access full double enables us consistent field computational bottleneck accelerating state
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Acceleration of Semiempirical Electronic Structure Theory Calculations on Consumer-Grade GPUs Using Mixed-Precision Density Matrix Purification

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