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Accelerating Fock Build via Hybrid Analytical-Numerical Integration.
J Phys Chem A
January 2025
Qingdao Institute for Theoretical and Computational Sciences and Center for Optics Research and Engineering, Shandong University, Qingdao 266237, P. R. China.
A hybrid analytical-numerical integration scheme is introduced to accelerate the Fock build in self-consistent field (SCF) and time-dependent density functional theory (TDDFT) calculations. To evaluate the Coulomb matrix [], the density matrix is first decomposed into two parts, the superposition of atomic density matrices and the rest = -. While [] is evaluated analytically, [] is evaluated fully numerically [with the multipole expansion of the Coulomb potential (MECP)] during the SCF iterations.
View Article and Find Full Text PDFSecond-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Mo̷ller-Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms.
J Chem Theory Comput
January 2025
Department of Chemistry, University of California, Berkeley, California 94720, United States.
Energy decomposition analysis (EDA) based on density functional theory (DFT) and self-consistent field (SCF) calculations has become widely used for understanding intermolecular interactions. This work reports a new approach to EDA for post-SCF wave functions based on closed-shell restricted second-order Mo̷ller-Plesset (MP2) together with an efficient implementation that generalizes the successful SCF-level second-generation absolutely localized molecular orbital EDA approach, ALMO-EDA-II, and improves upon MP2 ALMO-EDA-I. The new MP2 ALMO-EDA-II provides distinct energy contributions for a frozen interaction energy containing permanent electrostatics and Pauli repulsions, polarized energy-yielding induced electrostatics, dispersion-corrected energy, and the fully relaxed energy, which describes charge transfer.
View Article and Find Full Text PDFSolution Thermodynamics of l-Glutamic Acid Polymorphs from Finite-Sized Molecular Dynamics Simulations.
Ind Eng Chem Res
January 2025
Thomas Young Centre and Department of Chemical Engineering, University College London, London WC1E 7JE, U.K.
Efficiently obtaining atomic-scale thermodynamic parameters characterizing crystallization from solution is key to developing the modeling strategies needed in the quest for digital design strategies for industrial crystallization processes. Based on the thermodynamics of crystal nucleation in confined solutions, we develop a simulation framework to efficiently estimate the solubility and surface tension of organic crystals in solution from a few unbiased molecular dynamics simulations at a reference temperature. We then show that such a result can be extended with minimal computational overhead to capture the solubility curve.
View Article and Find Full Text PDFAccurate QM/MM Molecular Dynamics for Periodic Systems in GPU4PySCF with Applications to Enzyme Catalysis.
J Chem Theory Comput
January 2025
Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States.
We present an implementation of the quantum mechanics/molecular mechanics (QM/MM) method for periodic systems using GPU accelerated QM methods, a distributed multipole formulation of the electrostatics, and a pseudobond treatment of the QM/MM boundary. We demonstrate that our method has well-controlled errors, stable self-consistent QM convergence, and energy-conserving dynamics. We further describe an application to the catalytic kinetics of chorismate mutase.
View Article and Find Full Text PDFSelf-consistent electron density with shell structure using neural network-based Pauli potential.
J Chem Phys
January 2025
Theoretical and Computational Physics Section, Raja Ramanna Centre for Advanced Technology, Indore 452013, India.
The orbital-free density functional theory (OF-DFT) based method is a convenient tool to carry out electronic structure calculations scaling almost linearly with the number of electrons. However, the main impediment in the application of this method is the unavailability of the accurate form for the non-interacting kinetic energy functional in terms of electron density. The Pauli kinetic energy functional is the unknown part of the kinetic energy functional, and the corresponding Pauli potential appears in the governing Euler equation.
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