New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations.
about
Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states.New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node.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.Calculating core-level excitations and X-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator.Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations.Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks.A toolchain for the automatic generation of computer codes for correlated wavefunction calculations.General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks.Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments.Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions.Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions.Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering.Equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields.Communication: Analytic gradients for the complex absorbing potential equation-of-motion coupled-cluster method.Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks.Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling.New algorithms for iterative matrix-free eigensolvers in quantum chemistry.The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: efficient implementation and benchmarking.
P2860
Q40863140-259E77C1-0D95-4FD8-B3F6-F8FB86EB9067Q42648915-F3FE2D52-815E-4756-96A9-343EF05AEA36Q43647185-0961D25E-3ED2-474B-A00D-A973A5E188D6Q44302367-EB1C5390-F687-45F1-85A5-C23C623359A7Q44686118-F39A38BC-21F4-48C1-92EC-B0D7AB8FB3DCQ45226293-21D3AC63-E145-4608-B54D-EC5DFE0DAC6BQ45302683-92EF15D0-8F37-4E66-B2C2-D5CF385A8718Q45709124-BB905E70-9227-4225-9414-7FF02E0BB54FQ46188730-2DB7B75E-AEDA-41EA-9568-F8AAEC99C098Q46418242-EBD6F300-2831-4C24-9BE9-C97A77E9AD3FQ47563892-4CD6E950-E1D7-46A4-96FB-32FD4E3680EBQ47791829-2A99F185-BD9C-464C-8D7D-351FDFEE18EFQ47876273-3E5CD7F1-C4CD-4C6C-B3A0-F0A6B764C004Q48003638-DC66DE57-BA42-41F9-B6C8-840894846928Q50540922-E787DEE9-41DC-49EB-B8D7-7D45C0C64526Q50548086-EFEE56CC-45DC-42AA-B77D-61E511F9E621Q50765746-651D70AA-BCD1-4962-9833-DE32A715F9CDQ51585949-CB0EC5C2-B431-4AFD-8E78-8726B1DBFDE3
P2860
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations.
description
2013 nî lūn-bûn
@nan
2013 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2013 թվականի հոտեմբերին հրատարակված գիտական հոդված
@hy
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
name
New implementation of high-lev ...... tronic structure calculations.
@ast
New implementation of high-lev ...... tronic structure calculations.
@en
type
label
New implementation of high-lev ...... tronic structure calculations.
@ast
New implementation of high-lev ...... tronic structure calculations.
@en
prefLabel
New implementation of high-lev ...... tronic structure calculations.
@ast
New implementation of high-lev ...... tronic structure calculations.
@en
P2093
P2860
P356
P1476
New implementation of high-lev ...... tronic structure calculations.
@en
P2093
Andreas Dreuw
Arie Landau
Dmitry Zuev
Evgeny Epifanovsky
Ilya Kaliman
Kirill Khistyaev
Michael Wormit
Prashant Manohar
Tomasz Kuś
P2860
P304
P356
10.1002/JCC.23377
P577
2013-10-01T00:00:00Z