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46 积分 2025-04-07 加入
The atomic simulation environment—a Python library for working with atoms
12天前
已完结
Improved initial guess for minimum energy path calculations
12天前
已完结
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
12天前
已完结
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
12天前
已完结
Precision and efficiency in solid-state pseudopotential calculations
12天前
已完结
Effect of the damping function in dispersion corrected density functional theory
12天前
已完结
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
12天前
已完结
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
12天前
已完结
Quantum ESPRESSO toward the exascale
12天前
已完结
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