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Title: Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models

Journal Article · · International Journal of Quantum Chemistry
DOI:https://doi.org/10.1002/qua.25760· OSTI ID:1490865
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [2]
  1. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  2. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  3. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
+ Show Author Affiliations

Abstract The conductor‐like polarizable continuum model (C‐PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in quantum chemistry. We have previously implemented C‐PCM solvation for Hartree‐Fock (HF) and density functional theory (DFT) on graphical processing units (GPUs), enabling the quantum mechanical treatment of large solvated biomolecules. Here, we first propose a GPU‐based algorithm for the PCM conjugate gradient linear solver that greatly improves the performance for very large molecules. The overhead for PCM‐related evaluations now consumes less than 15% of the total runtime for DFT calculations on large molecules. Second, we demonstrate that our algorithms tailored for ground state C‐PCM are transferable to excited state properties. Using a single GPU, our method evaluates the analytic gradient of the linear response PCM time‐dependent density functional theory energy up to 80× faster than a conventional central processing unit (CPU)‐based implementation. In addition, our C‐PCM algorithms are transferable to other methods that require electrostatic potential (ESP) evaluations. For example, we achieve speed‐ups of up to 130× for restricted ESP‐based atomic charge evaluations, when compared to CPU‐based codes. We also summarize and compare the different PCM cavity discretization schemes used in some popular quantum chemistry packages as a reference for both users and developers.

Research Organization:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-76SF00515; SC0018906 SciDAC; ACI-1429830ACI-1548562; DE‐SC0018906 SciDAC
OSTI ID:
1490865
Alternate ID(s):
OSTI ID: 1479576
Journal Information:
International Journal of Quantum Chemistry, Vol. 119, Issue 1; ISSN 0020-7608
Publisher:
WileyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 30 works
Citation information provided by
Web of Science

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Cited By (3)

Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes journal January 2020
On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals journal May 2019
Numerical Assessment for Accuracy and GPU Acceleration of TD-DMRG Time Evolution Schemes text January 2019

Figures / Tables (12)

Table 1(p. 22)table Table 1
Figure 1(p. 23)figure Figure 1
Figure 2(p. 24)figure Figure 2
Figure 3(p. 25)figure Figure 3
Figure 4(p. 26)figure Figure 4
Figure 5(p. 27)figure Figure 5
Figure 6(p. 28)figure Figure 6
Scheme 1(p. 29)figure Scheme 1
Figure 7(p. 30)figure Figure 7
Figure 8(p. 31)figure Figure 8
Figure 9(p. 32)figure Figure 9
Figure 10(p. 33)figure Figure 10

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
excited state
graphical processing unit
nonequilibrium solvation
polarizable continuum