What Is More Important When Calculating the Thermodynamic Properties of Organic Crystals, Density Functional, Supercell, or Energy Second-Order Derivative Method Choice?

What Is More Important When Calculating the Thermodynamic Properties of Organic Crystals, Density Functional, Supercell, or Energy Second-Order Derivative Method Choice?

Calculation of second-order derivatives of energy using the DFT method is a valuable approach for the estimation of both the thermodynamical and mechanical properties of organic crystals from the first principles. This type of calculation requires specification of several computational parameters, i...

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Bibliographic Details
Main Authors: Aleksandr S. Dubok, Denis A. Rychkov
Format: Article
Language:English
Published: MDPI AG 2025-03-01
Series:Crystals
Subjects:
thermodynamic properties
energy second-order derivatives
pyrazinamide
DFPT
finite-difference approach
supercell
Online Access:https://www.mdpi.com/2073-4352/15/3/274
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