Publications by authors named "Jeff Hammond"

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Orbital Optimization of Large Active Spaces via AI-Accelerators.
Örs Legeza, Andor Menczer, Ádám Ganyecz, Miklós Antal Werner, Kornél Kapás, Jeff Hammond

J Chem Theory Comput· July 2025

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Acceleration of the Relativistic Dirac-Kohn-Sham Method with GPU: A Pre-Exascale Implementation of BERTHA and PyBERTHA.
Loriano Storchi, Laura Bellentani, Jeff Hammond, Sergio Orlandini, Leonardo Pacifici

J Chem Theory Comput· April 2025

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Parallel Implementation of the Density Matrix Renormalization Group Method Achieving a Quarter petaFLOPS Performance on a Single DGX-H100 GPU Node.
Andor Menczer, Maarten van Damme, Alan Rask, Lee Huntington, Jeff Hammond

J Chem Theory Comput· October 2024

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LibERI-A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism.
Melisa Alkan, Buu Q Pham, Daniel Del Angel Cruz, Jeff R Hammond, Taylor A Barnes

J Chem Phys· August 2024

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NWChem: Recent and Ongoing Developments.
Daniel Mejia-Rodriguez, Edoardo Aprà, Jochen Autschbach, Nicholas P Bauman, Eric J Bylaska, Jeff R Hammond

J Chem Theory Comput· October 2023

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Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations.
Melisa Alkan, Buu Q Pham, Jeff R Hammond, Mark S Gordon

J Chem Theory Comput· July 2023

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Application Experiences on a GPU-Accelerated Arm-based HPC Testbed.
Wael Elwasif, William Godoy, Nick Hagerty, J Austin Harris, Oscar Hernandez, Jeff Hammond

Proc Int Conf High Perform Comput Asia Pac Reg HPC Asia 2023 Workshops (2023)· February 2023

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Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes.
Bo Peng, Niranjan Govind, Edoardo Aprà, Michael Klemm, Jeff R Hammond

J Phys Chem A· February 2017

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Effect of intrinsic and extrinsic factors on the simulated D-band length of type I collagen.
Sameer Varma, Mohsen Botlani, Jeff R Hammond, H Larry Scott, Joseph P R O Orgel

Proteins· October 2015

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Parallel scalability of Hartree-Fock calculations.
Edmond Chow, Xing Liu, Mikhail Smelyanskiy, Jeff R Hammond

J Chem Phys· March 2015

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Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation.
Rolf E Isele-Holder, Wayne Mitchell, Jeff R Hammond, Axel Kohlmeyer, Ahmed E Ismail

J Chem Theory Comput· December 2013

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Flow-Dependent Unfolding and Refolding of an RNA by Nonequilibrium Umbrella Sampling.
Alex Dickson, Mark Maienschein-Cline, Allison Tovo-Dwyer, Jeff R Hammond, Aaron R Dinner

J Chem Theory Comput· September 2011

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Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method.
A Eugene DePrince, Jeff R Hammond

J Chem Theory Comput· May 2011

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Computational studies of the thermochemistry for conversion of glucose to levulinic acid.
Rajeev S Assary, Paul C Redfern, Jeff R Hammond, Jeffrey Greeley, Larry A Curtiss

J Phys Chem B· July 2010

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Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer.
Karol Kowalski, Sriram Krishnamoorthy, Oreste Villa, Jeff R Hammond, Niranjan Govind

J Chem Phys· April 2010

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Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals.
Jeff R Hammond, Niranjan Govind, Karol Kowalski, Jochen Autschbach, Sotiris S Xantheas

J Chem Phys· December 2009

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Parallel computation of coupled-cluster hyperpolarizabilities.
Jeff R Hammond, Karol Kowalski

J Chem Phys· May 2009

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Coupled cluster calculations for static and dynamic polarizabilities of C60.
Karol Kowalski, Jeff R Hammond, Wibe A de Jong, Andrzej J Sadlej

J Chem Phys· December 2008

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Reappraisal of cis effect in 1,2-dihaloethenes: an improved virtual orbital multireference approach.
Rajat K Chaudhuri, Jeff R Hammond, Karl F Freed, Sudip Chattopadhyay, Uttam Sinha Mahapatra

J Chem Phys· August 2008

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Coupled-cluster dynamic polarizabilities including triple excitations.
Jeff R Hammond, Wibe A de Jong, Karol Kowalski

J Chem Phys· June 2008

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Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory.
Jeff R Hammond, Karol Kowalski, Wibe A deJong

J Chem Phys· October 2007

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Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian.
Karol Kowalski, Jeff R Hammond, Wibe A de Jong

J Chem Phys· October 2007

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MPW1K Performs Much Better than B3LYP in DFT Calculations on Reactions that Proceed by Proton-Coupled Electron Transfer (PCET).
Mark Lingwood, Jeff R Hammond, David A Hrovat, James M Mayer, Weston Thatcher Borden

J Chem Theory Comput· January 2006

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