Stochastic embedding DFT: Theory and application to p -nitroaniline in water

Keyphrases

• Density Functional Theory 100%
• Nitroaniline 100%
• Stochastic Embedding 100%
• Stochastic Error 40%
• Order of Magnitude 20%
• Motivation 20%
• Statistical Errors 20%
• Kohn-Sham Density Functional Theory 20%
• Inverse Square Root 20%
• Stochastic Density Functional Theory 20%
• Identity Resolution 20%
• Embedding Method 20%
• Deterministic Calculation 20%
• Electronic Structure Methods 20%
• Quantum Embedding 20%

Mathematics

• Stochastics 100%
• Density Functional 100%
• Square Root 8%
• Statistical Error 8%
• Past Decade 8%
• Electronic State 8%