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Abbreviation : DF
Long Form : density fitting
No. Year Title Co-occurring Abbreviation
2021 Energy and analytic gradients for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementation. ---
2021 Impact of quantum-chemical metrics on the machine learning prediction of electron density. ML
2021 Multicomponent Coupled Cluster Singles and Doubles with Density Fitting: Protonated Water Tetramers with Quantized Protons. NEO, NEO-CCSD
2021 Speeding up Hartree-Fock and Kohn-Sham calculations with first-order corrections. SCF
2020 A linear scaling hierarchical block low-rank representation of the electron repulsion integral tensor. CFMM, ERI
2020 A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals. ADF, PARI, SOS, STO
2020 Ab initio effective one-electron potential operators: Applications for charge-transfer energy in effective fragment potentials. CT, EOPs
2019 Efficient Implementation of the Second-Order Quasidegenerate Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: Is It Possible To Use Hartree-Fock Orbitals for a Multiconfigurational Perturbation Theory? CASSCF, CD, ERIs, EST, PECs
2019 Improving the Efficiency of the Multireference Driven Similarity Renormalization Group via Sequential Transformation, Density Fitting, and the Noninteracting Virtual Orbital Approximation. CCSD, NIVO
10  2018 Analytic Energy Gradients for Variational Two-Electron Reduced-Density Matrix Methods within the Density Fitting Approximation. CI-CASSCF
11  2018 State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans' Theorem Integrated with the CCSD(T) Method. EKT, IPs
12  2017 Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation. AO, GFM, PDMs, TPDMs
13  2017 Quantum Chemistry in Dataflow: Density-Fitting MP2. DFEs
14  2017 Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions. MO, NAFs, NOs
15  2016 Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange. CLR, non-DF
16  2016 Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients. CFMM
17  2015 Analytical gradients of the state-average complete active space self-consistent field method with density fitting. ---
18  2015 Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory. CD, LMRSDCI
19  2015 Scalable Electron Correlation Methods. 2. Parallel PNO-LMP2-F12 with Near Linear Scaling in the Molecular Size. GAs, LMOs, PAOs, RI
20  2014 Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex. CASSCF, DFT
21  2014 Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Moller-Plesset perturbation theory. ERIs, GFM, I/O, TPDM
22  2014 Method of increments for the halogen molecular crystals: Cl, Br, and I. MI
23  2013 Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian. CD, ERIs, FNOs
24  2013 Analytical energy gradients for second-order multireference perturbation theory using density fitting. ---
25  2012 Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions. acCD, aCD, CD
26  2012 Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Moller-Plesset perturbation theory. ERI
27  2011 An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit. CBS, RMS
28  2010 Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory. SAPT
29  2009 Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. LNPO-CEPA, RI, SCF
30  2007 Numerical fitting of molecular properties to Hermite Gaussians. ABS, ABSs
31  2006 Impact of local and density fitting approximations on harmonic vibrational frequencies. ---
32  2006 Linear scaling density fitting. RI