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Pubblicazioni
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Rivista
Codice:
E188662
ISSN:
1549-9618
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Dati Generali
Pubblicazioni (11)
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Acceleration of the Relativistic Dirac–Kohn–Sham Method with GPU: A Pre-Exascale Implementation of BERTHA and PyBERTHA
Articolo
An Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach
Articolo
Charge-displacement analysis via natural orbitals for chemical valence in the four-component relativistic framework
Articolo
Efficient Parallel All-Electron Four-Component Dirac–Kohn–Sham Program Using a Distributed Matrix Approach II
Articolo
Environmental Effects via Frozen Density Embedding in Real-Time Time-Dependent Dirac–Kohn–Sham Theory: Solvation of Lead Halides
Articolo
Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions
Articolo
Frozen-Density Embedding for Including Environmental Effects in the Dirac-Kohn-Sham Theory: An Implementation Based on Density Fitting and Prototyping Techniques
Articolo
Full Parallel Implementation of an All-Electron Four-Component Dirac–Kohn–Sham Program
Articolo
Improved Quantum-Classical Treatment of N2-N2 Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets
Articolo
PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python
Articolo
Transferable and Transparent Energy Decomposition-Based Machine Learning Models for Computing Accurate Reaction Energetics
Articolo
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