Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals

An efficient algorithm for Cholesky decomposition of electron repulsion integrals

(2019) Sarai D. Folkestad et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition

(2019) Mario Motta et al.   Journal of Chemical Theory and Computation

Improving the Efficiency of the Multireference Driven Similarity Renormalization Group via Sequential Transformation, Density Fitting, and the Noninteracting Virtual Orbital Approximation

(2019) Tianyuan Zhang et al.   Journal of Chemical Theory and Computation

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?

(2019) Uğur Bozkaya   Journal of Chemical Theory and Computation

The Chronus Quantum software package

(2019) David B. Williams‐Young et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Implementation of the Coupled-Cluster Method with Single, Double, and Triple Excitations using Tensor Decompositions

(2019) Michał Lesiuk   Journal of Chemical Theory and Computation

Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory

(2018) Joseph M. Kasper et al.   Journal of Chemical Theory and Computation

Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group

(2017) Leon Freitag et al.   Journal of Chemical Theory and Computation

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

(2016) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory

(2016) Kevin P. Hannon et al.   JOURNAL OF CHEMICAL PHYSICS

Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods

(2016) Jacob Fosso-Tande et al.   Journal of Chemical Theory and Computation

All-electron segmented contraction basis sets of triple zeta valence quality for the fifth-row elements

(2015) L.S.C. Martins et al.   MOLECULAR PHYSICS

All-electron double zeta basis sets for the most fifth-row atoms: Application in DFT spectroscopic constant calculations

(2013) A. Canal Neto et al.   CHEMICAL PHYSICS LETTERS

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks

(2013) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

Sapporo-(DKH3)-nZP (n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms

(2013) Takeshi Noro et al.   THEORETICAL CHEMISTRY ACCOUNTS

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

Frontiers in electronic structure theory

(2010) C. David Sherrill   JOURNAL OF CHEMICAL PHYSICS

Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Ideas of relativistic quantum chemistry

(2010) Wenjian Liu   MOLECULAR PHYSICS

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

(2009) Florian Weigend et al.   JOURNAL OF CHEMICAL PHYSICS

Exact two-component Hamiltonians revisited

(2009) Wenjian Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Method specific Cholesky decomposition: Coulomb and exchange energies

(2008) Linus Boman et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

(2008) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS