Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry

Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations

(2016) Uğur Bozkaya   Journal of Chemical Theory and Computation

Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections

(2016) Ignacio Fdez. Galván et al.   Journal of Chemical Theory and Computation

Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method

(2016) Elisa Rebolini et al.   Journal of Chemical Theory and Computation

Analytical gradients of the state-average complete active space self-consistent field method with density fitting

(2015) Mickaël G. Delcey et al.   JOURNAL OF CHEMICAL PHYSICS

Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks

(2015) Kaushik D. Nanda et al.   JOURNAL OF CHEMICAL PHYSICS

Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm

(2015) Samuel Manzer et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals

(2015) Samuel F. Manzer et al.   Journal of Chemical Theory and Computation

Multiconfigurational Second-Order Perturbation Theory with Frozen Natural Orbitals Extended to the Treatment of Photochemical Problems

(2015) Javier Segarra-Martí et al.   Journal of Chemical Theory and Computation

Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory

(2015) David B. Krisiloff et al.   Journal of Chemical Theory and Computation

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

(2015) Arvid Conrad Ihrig et al.   NEW JOURNAL OF PHYSICS

Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization

(2015) Johannes M. Dieterich et al.   Computational and Theoretical Chemistry

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

(2014) Mickaël G. Delcey et al.   JOURNAL OF CHEMICAL PHYSICS

Semi-exact concentric atomic density fitting: Reduced cost and increased accuracy compared to standard density fitting

(2014) David S. Hollman et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation

(2014) Uğur Bozkaya   Journal of Chemical Theory and Computation

Density-fitted singles and doubles coupled cluster on graphics processing units

(2014) A. Eugene DePrince et al.   MOLECULAR PHYSICS

Attractive electron-electron interactions within robust local fitting approximations

(2013) Patrick Merlot et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Analytical Gradients of Hartree–Fock Exchange with Density Fitting Approximations

(2012) Jonas Boström et al.   Journal of Chemical Theory and Computation

Strong correlation treated via effective hamiltonians and perturbation theory

(2011) Giovanni Li Manni et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets

(2011) Wirawan Purwanto et al.   JOURNAL OF CHEMICAL PHYSICS

Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

(2011) Daniel Roca-Sanjuán et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach

(2010) Yoshio Okiyama et al.   CHEMICAL PHYSICS LETTERS

On the Analysis of the Cr−Cr Multiple Bond in Several Classes of Dichromium Compounds

(2010) G. La Macchia et al.   INORGANIC CHEMISTRY

Cholesky decomposition within local multireference singles and doubles configuration interaction

(2010) Tsz S. Chwee et al.   JOURNAL OF CHEMICAL PHYSICS

On the Cholesky decomposition for electron propagator methods: General aspects and application on C60

(2010) Victor P. Vysotskiy et al.   JOURNAL OF CHEMICAL PHYSICS

Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

(2010) Arie Landau et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

(2010) Steven Vancoillie et al.   Journal of Chemical Theory and Computation

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

(2010) Jonas Boström et al.   Journal of Chemical Theory and Computation

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

(2010) Vicenta Sauri et al.   Journal of Chemical Theory and Computation

Density fitting of two-electron integrals in local multireference single and double excitation configuration interaction calculations

(2010) Tsz S. Chwee et al.   MOLECULAR PHYSICS

Gas phase optical rotation calculated from coupled cluster theory with zero-point vibrational corrections from density functional theory

(2009) Thomas Bondo Pedersen et al.   CHIRALITY

Hybrid density functional calculations of nuclear magnetic shieldings using Slater-type orbitals and the zeroth-order regular approximation

(2009) Mykhaylo Krykunov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Systematic truncation of the virtual space in multiconfigurational perturbation theory

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL 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

Ab InitioDensity Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

(2009) Jonas Boström et al.   Journal of Chemical Theory and Computation

What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2with a Cu(I)-α-Ketocarboxylate

(2009) Stefan M. Huber et al.   Journal of Chemical Theory and Computation

Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory

(2009) Michal Pitoňák et al.   Journal of Chemical Theory and Computation

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations

(2009) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods

(2009) Martin Srnec et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons

(2009) Abdul Rehaman Moughal Shahi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study

(2009) M. Pitoňák et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density fitting with auxiliary basis sets from Cholesky decompositions

(2009) Thomas Bondo Pedersen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds

(2008) Giovanni La Macchia et al.   INORGANIC CHEMISTRY

Frozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane

(2008) Andrew G. Taube et al.   JOURNAL OF CHEMICAL PHYSICS

Method specific Cholesky decomposition: Coulomb and exchange energies

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

Hartree-Fock exchange computed using the atomic resolution of the identity approximation

(2008) Alex Sodt et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic derivatives for the Cholesky representation of the two-electron integrals

(2008) Francesco Aquilante 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

Variational and robust density fitting of four-center two-electron integrals in local metrics

(2008) Simen Reine et al.   JOURNAL OF CHEMICAL PHYSICS

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

Variation of polarizability in the [4n + 2] annulene series: from [22]- to [66]-annulene

(2008) Inmaculada García Cuesta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS