Analytical gradients of variational reduced-density-matrix and wavefunction-based methods from an overlap-reweighted semidefinite program

Keyphrases

• Variational 100%
• Semidefinite Programming 100%
• Wavefunction Methods 100%
• Reduced Density Matrix 100%
• Iterative Reweighting 100%
• Matrix-based 100%
• Analytical Gradient 100%
• Density Matrix Method 66%
• Overlap Matrix 66%
• Two-electron Reduced Density Matrices 66%
• Ethylene 33%
• Richard Feynman 33%
• Full Configuration Interaction 33%
• 2-complex 33%
• Trigonal Prismatic 33%
• Hamiltonian Matrix 33%
• Atomic Orbitals 33%
• Cholesky Decomposition 33%
• Geometry Optimization 33%
• Geminal 33%
• Transition Metal Complexes 33%
• Orbital Overlap 33%
• Variational Wave Function 33%
• Reduced Hamiltonian 33%
• N-representability 33%
• Complete Active Space Self-consistent Field 33%

Chemistry

• Density Matrix 100%
• Ethylene 25%
• Configuration Interaction 25%
• CASSCF Calculation 25%
• Atomic Orbital 25%
• Coordination Compound 25%