Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces

Keyphrases

• Stochastic Algorithm 100%
• Potential Energy Surface 100%
• Vibrational Self-consistent Field 100%
• Anharmonic Potential 100%
• Self-consistent Field Methods 100%
• Monte Carlo 33%
• Anharmonic Effect 33%
• Taylor Series Approximation 33%
• On Demand 16%
• High-order 16%
• On the Fly 16%
• Force Constants 16%
• Electronic Structure Methods 16%
• Metropolis Monte Carlo 16%
• Need to Evaluate 16%
• Taylor Series 16%
• High-dimensional Integrals 16%
• Partial Derivatives 16%
• Parallelizable Algorithm 16%
• Molecular Vibration 16%
• Stochastic Evaluation 16%

Engineering

• Energy Surface 100%
• Potential Energy 100%
• Field Method 100%
• Taylor Series 50%
• Partial Derivative 16%
• Electronic State 16%

Chemistry

• Hartree-Fock Calculation 100%
• Potential Energy Surface 100%
• Electronic State 16%
• Force Constant 16%
• Anharmonic Molecular Vibration 16%