Generating Efficient Quantum Chemistry Codes for Novel Architectures.
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Mathematical and computational modeling in biology at multiple scalesDiscovering chemistry with an ab initio nanoreactor.Mechanisms and time-resolved dynamics for trihydrogen cation (H3+) formation from organic molecules in strong laser fields.Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units.Quantum supercharger library: hyper-parallelism of the Hartree-Fock method.Quantum supercharger library: hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics.Libcint: An efficient general integral library for Gaussian basis functions.Acceleration of Linear Finite-Difference Poisson-Boltzmann Methods on Graphics Processing Units.The cloud and other new computational methods to improve molecular modelling.Intermediate electrostatic field for the elongation method.Aqueous Solution Chemistry of Ammonium Cation in the Auger Time Window.Revealing isomerism in sodium-water clusters: Photoionization spectra of Na(H2O)n (n = 2-90).An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units.An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units.Rhorix: An interface between quantum chemical topology and the 3D graphics program blender.Description of ground and excited electronic states by ensemble density functional method with extended active space.Communication: A difference density picture for the self-consistent field ansatz.Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs.Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units.Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units.Solving the scalability issue in quantum-based refinement: Q|R#1.Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors.Mechanochemical unzipping of insulating polyladderene to semiconducting polyacetylene.Accelerating direct quantum dynamics using graphical processing units.Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution.Deciphering the photosensitization mechanisms of hypericin towards biological membranes.Testing the nature of reaction coordinate describing interaction of H2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent.Analytic formulation of derivative coupling vectors for complete active space configuration interaction wavefunctions with floating occupation molecular orbitals.The grid-based fast multipole method--a massively parallel numerical scheme for calculating two-electron interaction energies.Graphics processing units accelerated semiclassical initial value representation molecular dynamics.Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.NAMD goes quantum: an integrative suite for hybrid simulationsImpact of Stokes Shift on the Performance of Near-Infrared Harvesting Transparent Luminescent Solar Concentrators
P2860
Q28082151-081F4B1A-35E9-4299-8E1B-ABC02A3AD7ACQ30600498-0ECE4349-FF7C-4425-BA8A-3BBCECAB59D2Q33875901-110F1DFA-4C3E-464A-B6E5-5D2C60BE82F9Q35416784-7A3C5B27-3D8E-44D4-8640-E5FBD46A8B33Q35632175-02C1D385-EFE7-41A4-AEC3-622F59BB6CA2Q35632203-428A0EAA-491B-4982-981B-DE603A840B06Q35678112-01415E82-2E7F-490D-B324-15FEF75AD1EFQ36384034-8B8752BD-2D1D-4103-ACF9-17C732728695Q38242056-A4226E44-06B9-4FF7-91EC-7FC7A2B9062EQ41255289-C88F7415-0019-4FDF-817D-2F684E779879Q42270949-B57C7AB9-9821-42CF-807C-DFA207F58F8FQ42698451-D71DA0A3-0F9D-48EE-85CD-14B08DF845A3Q44122169-A474CCA6-90A2-4239-904A-2071EA540282Q44565406-7F2144A4-D93C-496C-B4B1-DD2BEE386A0EQ44694357-BD4A95D9-3861-4EA1-936A-07561A33DE2BQ45232446-A03A272D-9BA7-4E5D-ABD3-664C8874006AQ45959935-B42AE0E6-8305-4A5C-906D-DB02A95FEA7AQ46006281-953FA1D7-9D10-48C3-A3E2-17A0B3F10CC8Q46154338-E1FA5B89-D48B-4ECF-B64E-8165ED307C67Q46346885-D423FE53-F7B1-4D2D-BCDB-C07FA974A382Q47589581-E830CA59-0747-406B-B2D9-0E3613DFF2CEQ47693785-255BE292-7BFC-45DB-ADB6-58196A1933F1Q47836590-22C085B7-4856-400C-A2B3-E6EE2C83278BQ47893005-969665E0-C800-4338-82F0-D036D41E35E8Q48043136-7F8196D3-4EE2-485A-9C27-F8688E7CE3A1Q48217087-7B7E45EE-B378-4AB8-918A-81E67B622F05Q50196519-7601CF44-AB83-4384-8FE4-7B2978484F35Q50215619-68C37555-3651-4E25-8500-67C3FA088B83Q50909058-39A6843F-179E-4D4F-A657-CEBB05FE811FQ51589361-84442261-5C51-42B5-839C-6B717BFFAB4EQ51814605-E0608B50-6D2C-4AFE-8662-A1F934BAB010Q58009242-984485EC-C794-4D27-8159-445EC289F0C2Q58612340-17B40313-12C6-4AFD-B62D-16164E4AA936
P2860
Generating Efficient Quantum Chemistry Codes for Novel Architectures.
description
2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
@wuu
2012年学术文章
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2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
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2012年學術文章
@zh-hant
name
Generating Efficient Quantum Chemistry Codes for Novel Architectures.
@en
Generating Efficient Quantum Chemistry Codes for Novel Architectures.
@nl
type
label
Generating Efficient Quantum Chemistry Codes for Novel Architectures.
@en
Generating Efficient Quantum Chemistry Codes for Novel Architectures.
@nl
prefLabel
Generating Efficient Quantum Chemistry Codes for Novel Architectures.
@en
Generating Efficient Quantum Chemistry Codes for Novel Architectures.
@nl
P2093
P356
P1476
Generating Efficient Quantum Chemistry Codes for Novel Architectures.
@en
P2093
Alexey V Titov
Ivan S Ufimtsev
Nathan Luehr
Todd J Martinez
P304
P356
10.1021/CT300321A
P577
2012-11-12T00:00:00Z