Mark Gordon - Dissemin

All papers authored by Mark Gordon

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2023 Dipayan Datta

, Mark S. Gordon

Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives

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Federico Zahariev, Peng Xu, Bryce M. Westheimer, Simon Webb

, Jorge Galvez Vallejo, Ananta Tiwari, Vaibhav Sundriyal, Masha Sosonkina, Jun Shen

, George Schoendorff

, Megan Schlinsog, Tosaporn Sattasathuchana, Klaus Ruedenberg

, Luke B. Roskop, Alistair P. Rendell and 23 other authors

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

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Jorge L. Galvez Vallejo, Garrett M. Tow

, Edward J. Maginn

, Buu Q. Pham, Dipayan Datta

, Mark S. Gordon

Quantum Chemical Modeling of Propellant Degradation

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2021 Buu Q. Pham, Dipayan Datta

, Mark S. Gordon

PDG: A Composite Method Based on the Resolution of the Identity

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Dipayan Datta

, Mark S. Gordon

A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

2020 Peng Xu

, Melisa Alkan, Mark S. Gordon

Many-Body Dispersion

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Joani Mato, David Poole, Mark S. Gordon

Stability and Dissociation of Ethylenedione (OCCO)

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Mark S. Gordon

, Theresa L. Windus

Editorial: Modern Architectures and Their Impact on Electronic Structure Theory

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Emilie B. Guidez

, Mark S. Gordon

, Klaus Ruedenberg

Why is Si2H2 not linear? An intrinsic quasi-atomic bonding analysis.

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David Poole, Jorge L. Galvez Vallejo, Mark S. Gordon

A New Kid on the Block: Application of Julia to Hartree-Fock Calculations

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Mark S. Gordon

, Giuseppe Barca

, Sarom S. Leang, David Poole, Alistair P. Rendell, Jorge L. Galvez Vallejo, Bryce Westheimer

Novel Computer Architectures and Quantum Chemistry

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Buu Q. Pham, Mark S. Gordon

Development of the FMO/RI-MP2 Fully Analytic Gradient Using a Hybrid-Distributed/Shared Memory Programming Model

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2019 Buu Q. Pham, Mark S. Gordon

Hybrid Distributed/Shared Memory Model for the RI-MP2 Method in the Fragment Molecular Orbital Framework

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Melisa Alkan, Peng Xu, Mark S. Gordon

Many-Body Dispersion in Molecular Clusters

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Tosaporn Sattasathuchana, Peng Xu, Mark S. Gordon

An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory

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Donald G. Truhlar

, Philippe C. Hiberty

, Sason Shaik

, Mark S. Gordon

, David Danovich

Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments

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George Schoendorff

, Aaron C. West

, Michael W. Schmidt, Klaus Ruedenberg

, Mark S. Gordon

Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon

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George Schoendorff

, Michael W. Schmidt, Klaus Ruedenberg

, Mark S. Gordon

Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides

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Shiro Koseki

, Nikita Matsunaga, Toshio Asada, Michael W. Schmidt, Mark S. Gordon

Spin–Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods

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Buu Q. Pham, Mark S. Gordon

Compressing the Four-Index Two-Electron Repulsion Integral Matrix using the Resolution-of-the-Identity Approximation Combined with the Rank Factorization Approximation

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All papers authored by Mark Gordon