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Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
Electronic structure Kohn–Sham density functional theory Discontinuous Galerkin Adaptive local basis set Enrichment functions Eigenvalue problem
2015/7/14
Kohn–Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn–Sham Hamiltonian generally result...
Predicting Fixation Tendencies of the H3N2 Influenza Virus by Free Energy Calculation
Fixation Tendencies of the H3N2 Influenza Virus Free Energy Calculation Biomolecules
2012/5/2
Influenza virus evolves to escape from immune system antibodies that bind to it. We used free energy calculations with Einstein crystals as reference states to calculate the difference of antibody bin...
Nature of Structural Disorder in Natural Kaolinites: A New Model Based on Computer Simulation of Powder Diffraction Data and Electrostatic Energy Calculation
Energy calculation Kaolinite Layer disorder XRPD simulation
2011/12/28
A new model for the description of the structural disorder in natural kaolinite materials is proposed, based on the stacking of two 1:1 layers and their enantiomorphs, and encompassing previously prop...