Program package MP-AM1 for parallel quantum-chemical computing in the sp-basis (original) (raw)

Program Package MP-Zava for Parallel Quantum-Chemical Computing in the SPD-Basis

Elena Sheka

2001

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NANOPACK: Parallel codes for semiempirical quantum chemical calculations of large systems in thesp- andspd-basis

Elena Sheka

International Journal of Quantum Chemistry, 2002

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Martyn Guest

Future Generation Computer Systems, 1996

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Parallel calculations of molecular properties

Kenneth Ruud

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Parallel computing for 4-atomic molecular dynamics calculations

Dennis Guster

2006

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Implementation of Fragment Orbital Method (FMO) for Highly Parallelized Quantum Chemical Calculations with CP2K

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Journal of Computational Chemistry, 2009

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Svajonė Bekešienė

Nonlinear Analysis: Modelling and Control, 2007

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Combined shared and distributed memory ab-initio computations of molecular-hydrogen systems in the correlated state: Process pool solution and two-level parallelism

Jozef Spałek

Computer Physics Communications, 2015

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Quantum chemical calculations using the floating point systems, Inc. Model 164 attached processor

Raymond A Bair

International Journal of Quantum Chemistry, 2009

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Parallelism in computational chemistry: Applications in quantum and statistical mechanics

Aatto Laaksonen

Physica B+C, 1985

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Parallelism in computational chemistry

Martyn Guest

Theor Chem Acc, 1993

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GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations

Lucídio Cabral

Journal of Chemical Theory and Computation, 2012

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Advances in methods and algorithms in a modern quantum chemistry program packagew

Yihan Shao, Emil Proynov

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High performance computational chemistry: An overview of NWChem a distributed parallel application

Eric Bylaska

Computer Physics Communications, 2000

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The SMFA program for quantum chemistry calculations on large molecules

Rika Kobayashi

Wiley Interdisciplinary Reviews: Computational Molecular Science

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Design and performance characterization of electronic structure calculations on massively parallel supercomputers: a case study of GPAW on the Blue Gene/P architecture

Sameer Shende

Concurrency and Computation: Practice and Experience, 2013

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Advances in methods and algorithms in a modern quantum chemistry program package

David Sherrill, A. Krylov, R. Miller, Vitaly Rassolov, Thomas Furlani

Physical Chemistry Chemical Physics, 2006

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Parallelization of four-component calculations. II. Symmetry-driven parallelization of the 4-Spinor CCSD algorithm

Markus Pernpointner, Lucas Visscher

Journal of Computational Chemistry, 2003

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Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more

Thomas Manz

RSC Advances, 2018

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Parallel implementation of electronic structure energy, gradient, and Hessian calculations

Rodney Bartlett

The Journal of Chemical Physics, 2008

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A Combined Fragment Molecular Orbital-Cluster in Molecule Approach to Massively Parallel Electron Correlation Calculations for Large Systems

Federico Zahariev

The journal of physical chemistry. A, 2015

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Ab initio quantum chemistry on a ccNUMA architecture using openMP. III

Roberto Gomperts

Parallel Computing, 2000

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Massive Parallelism: the Hardware for Computational Chemistry?

Martyn Guest

Astrophysics and space science library, 2001

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Full Parallel Implementation of an All-Electron Four-Component Dirac–Kohn–Sham Program

Sergio Rampino

Journal of Chemical Theory and Computation, 2014

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Parallel computation of the MP2 energy on distributed memory computers

Antonio Márquez

Journal of Computational Chemistry, 1995

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Toward high‐performance computational chemistry: II. A scalable self‐consistent field program

Jeffrey Tilson

Journal of Computational Chemistry, 1996

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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Marco Garavelli

Journal of Computational Chemistry, 2015

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