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Computation of forces and stresses
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Auxiliary-Field Methods for Quantum Materials - IPAM at UCLA
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- 1 Auxiliary-field methods for quantum materials
- 2 Overview: MC in quantum physics
- 3 The many-electron problem
- 4 The challenge of accurate calculations
- 5 What does AFQMC do?
- 6 Connection with other QMC
- 7 Understand and control the sign problem
- 8 Ligand-dissociation of TM complexes ICTC
- 9 Electrochemistry of TM complexes
- 10 Computing observables & correlations
- 11 Computation of forces and stresses
- 12 Lattice optimization - AIN
- 13 Optimization with noisy gradients
- 14 An algorithm for noisy forces/stresses
- 15 Summary
