التفاصيل البيبلوغرافية
| العنوان: |
Short Iterative Lanczos Integration in Time-Dependent Equation-of-Motion Coupled-Cluster Theory |
| المؤلفون: |
Brandon C. Cooper (10967259), Lauren N. Koulias (7479911), Daniel R. Nascimento (4727928), Xiaosong Li (135207), A. Eugene DePrince (1272951) |
| سنة النشر: |
2021 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Biophysics, Biochemistry, Cell Biology, Molecular Biology, Pharmacology, Immunology, Developmental Biology, Space Science, Physical Sciences not elsewhere classified, frequency-domain EOM-CC theory, K-edge absorption features, subspace dimension, integration scheme, SIL, memory footprint, RK 4-driven simulations, equation-of-motion coupled-cluster, RK 4, excited-state information, Time-Dependent Equation-of-Motion C., K-edge spectra, iterative Lanczos, TD-EOM-CC simulations, Short Iterative Lanczos Integration, frequency-domain form, time-integration, energy window |
| الوصف: |
A time-dependent (TD) formulation of equation-of-motion coupled-cluster (EOM-CC) theory can provide excited-state information over an arbitrarily wide energy window with a reduced memory footprint relative to conventional, frequency-domain EOM-CC theory. However, the floating-point costs of the time-integration required by TD-EOM-CC are generally far larger than those of the frequency-domain form of the approach. This work considers the potential of the short iterative Lanczos (SIL) integration scheme [ J. Chem. Phys. 1986 , 85 , 5870–5876] to reduce the floating-point costs of TD-EOM-CC simulations. Low-energy and K-edge absorption features for small molecules are evaluated using TD-EOM-CC with single and double excitations, with the time-integrations carried out via SIL and fourth-order Runge–Kutta (RK4) schemes. Spectra derived from SIL- and RK4-driven simulations are nearly indistinguishable, and with an appropriately chosen subspace dimension, the SIL requires far fewer floating-point operations than are required by RK4. For K-edge spectra, SIL is the more efficient scheme by an average factor of 7.2. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/journal_contribution/Short_Iterative_Lanczos_Integration_in_Time-Dependent_Equation-of-Motion_Coupled-Cluster_Theory/14778762 |
| DOI: |
10.1021/acs.jpca.1c01102.s001 |
| الاتاحة: |
https://doi.org/10.1021/acs.jpca.1c01102.s001 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.8FD5B23D |
| قاعدة البيانات: |
BASE |