Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27069
Abstract: We present a series of auxiliary basis sets, for the elements Na to Ar, for use in density‐fitted Hartree–Fock calculations with the correlation consistent cc‐pV(n + d)Z orbital basis sets. Benchmarking on total molecular energies, reaction energies… read more here.
Keywords: basis sets; density; auxiliary basis; correlation consistent ... See more keywords
Highly accurate numerical solution of Hartree–Fock equation with pseudospectral method for closed-shell atoms
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Mathematical Chemistry"
DOI: 10.1007/s10910-020-01144-z
Abstract: The Hartree–Fock (HF) equation for atoms with closed (sub)shells is transformed with the pseudospectral (PS) method into a discrete eigenvalue equation for scaled orbitals on a finite radial grid. The Fock exchange operator and the… read more here.
Keywords: pseudospectral method; numerical solution; fock; equation ... See more keywords
Self-consistent Hartree–Fock RPA calculations in 208Pb
Sign Up to like & getrecommendations! Published in 2018 at "Indian Journal of Physics"
DOI: 10.1007/s12648-017-1073-4
Abstract: The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree–Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions.… read more here.
Keywords: consistent hartree; hartree fock; self consistent; fock rpa ... See more keywords
Multi-configuration Dirac–Hartree–Fock (MCDHF) calculations for Ni XXV
Sign Up to like & getrecommendations! Published in 2018 at "Radiation Physics and Chemistry"
DOI: 10.1016/j.radphyschem.2017.10.006
Abstract: Abstract We present accurate 165 fine-structure energy levels related to the configurations 1s 2 2s 2 , 1s 2 2p 2 , 1s 2 nƖn′l′ (n = 2, n′ = 2, 3, 4, 5, Ɩ… read more here.
Keywords: dirac hartree; fock mcdhf; hartree fock;
Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.0c00590
Abstract: We present efficient implementations of the multilevel CC2 (MLCC2) and multilevel CCSD (MLCCSD) models. As the system size increases, MLCC2 and MLCCSD exhibit the scaling of the lower-level coupled cluster model. To treat large systems,… read more here.
Keywords: multilevel; coupled cluster; multilevel cc2; cc2 ccsd ... See more keywords
Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor Representation.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00137
Abstract: Four-component Dirac-Hartree-Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and complexity of the two-electron interaction make this method less common, even though we can… read more here.
Keywords: fock; four component; component dirac; hartree fock ... See more keywords
How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree-Fock Density?
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00313
Abstract: Density functional theory (DFT) is the most widely used electronic structure method, due to its simplicity and cost effectiveness. The accuracy of a DFT calculation depends not only on the choice of the density functional… read more here.
Keywords: density; density driven; ionic aqueous; density corrected ... See more keywords
Integral-Direct Hartree-Fock and Møller-Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00640
Abstract: We present an algorithm and implementation of integral-direct, density-fitted Hartree-Fock (HF) and second-order Møller-Plesset perturbation theory (MP2) for periodic systems. The new code eliminates the formerly prohibitive storage requirements and allows us to study systems… read more here.
Keywords: theory; integral direct; benzene crystal; hartree fock ... See more keywords
Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock Method.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00030
Abstract: A resolution of identity based implementation of the Hartree-Fock method on graphical processing units (GPUs) is presented that is capable of handling basis functions with arbitrary angular momentum. For practical reasons, only functions up to… read more here.
Keywords: fock method; resolution identity; graphical processing; angular momentum ... See more keywords
Density-Based Multilevel Hartree-Fock Model.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00689
Abstract: We introduce a density-based multilevel Hartree-Fock (HF) method where the electronic density is optimized in a given region of the molecule (the active region). Active molecular orbitals (MOs) are generated by a decomposition of a… read more here.
Keywords: based multilevel; multilevel hartree; density; density based ... See more keywords
Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock
Sign Up to like & getrecommendations! Published in 2018 at "ACS Central Science"
DOI: 10.1021/acscentsci.7b00586
Abstract: Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus,… read more here.
Keywords: hartree fock; quantum chemistry; chemistry; automatic differentiation ... See more keywords