2014 (Gagliardi): MPCDFT

Multiconfiguration Pair-Density Functional Theory (MC-PDFT) is a theoretical framework that combines multiconfigurational wave functions with a generalization of density functional theory. As the reference wavefunction is multiconfigurational rather than being a single Slater determinant, it has the advantage that it can describe strongly correlated systems, bond dissociations, and electronic excitations. This requires a new type of density functionals (functionals of the total density, its gradient, and the on-top pair density) that can be obtained by translating conventional density functionals of the spin densities. As the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg−Kohn theorem that refers only to the one-particle density.

References:

1. G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, L. Gagliardi, Multiconfiguration pair-density functional theory. J. Chem. Theory Comput. 10, 3669–3680 (2014).

2. L. Gagliardi, D. G. Truhlar, G. L. Manni, R. K. Carlson, C. E. Hoyer, J. L. Bao, Multiconfiguration pair-density functional theory: A new way to treat strongly correlated systems. Acc. Chem. Res. 50, 66–73 (2017).

2014 (Gagliardi): MPCDFT

Multiconfiguration Pair-Density Functional Theory (MC-PDFT) is a theoretical framework that combines multiconfigurational wave functions with a generalization of density functional theory. As the reference wavefunction is multiconfigurational rather than being a single Slater determinant, it has the advantage that it can describe strongly correlated systems, bond dissociations, and electronic excitations. This requires a new type of density functionals (functionals of the total density, its gradient, and the on-top pair density) that can be obtained by translating conventional density functionals of the spin densities. As the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg−Kohn theorem that refers only to the one-particle density.

References:

1. G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, L. Gagliardi, Multiconfiguration pair-density functional theory. J. Chem. Theory Comput. 10, 3669–3680 (2014).

2. L. Gagliardi, D. G. Truhlar, G. L. Manni, R. K. Carlson, C. E. Hoyer, J. L. Bao, Multiconfiguration pair-density functional theory: A new way to treat strongly correlated systems. Acc. Chem. Res. 50, 66–73 (2017).

2014 (Gagliardi) Multiconfiguration Pair-Density Functional Theory

Multiconfiguration Pair-Density Functional Theory (MC-PDFT) is a theoretical framework that combines multiconfigurational wave functions with a generalization of density functional theory. As the reference wavefunction is multiconfigurational rather than being a single Slater determinant, it has the advantage that it can describe strongly correlated systems, bond dissociations, and electronic excitations. This requires a new type of density functionals (functionals of the total density, its gradient, and the on-top pair density) that can be obtained by translating conventional density functionals of the spin densities. As the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg−Kohn theorem that refers only to the one-particle density.

References

1. G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, L. Gagliardi, Multiconfiguration pair-density functional theory. J. Chem. Theory Comput. 10, 3669–3680 (2014).

2. L. Gagliardi, D. G. Truhlar, G. L. Manni, R. K. Carlson, C. E. Hoyer, J. L. Bao, Multiconfiguration pair-density functional theory: A new way to treat strongly correlated systems. Acc. Chem. Res. 50, 66–73 (2017).

2014 (Gagliardi): MPCDFT

Multiconfiguration Pair-Density Functional Theory (MC-PDFT) is a theoretical framework that combines multiconfigurational wave functions with a generalization of density functional theory. As the reference wavefunction is multiconfigurational rather than being a single Slater determinant, it has the advantage that it can describe strongly correlated systems, bond dissociations, and electronic excitations. This requires a new type of density functionals (functionals of the total density, its gradient, and the on-top pair density) that can be obtained by translating conventional density functionals of the spin densities. As the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg−Kohn theorem that refers only to the one-particle density.

References:

1. G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, L. Gagliardi, Multiconfiguration pair-density functional theory. J. Chem. Theory Comput. 10, 3669–3680 (2014).

2. L. Gagliardi, D. G. Truhlar, G. L. Manni, R. K. Carlson, C. E. Hoyer, J. L. Bao, Multiconfiguration pair-density functional theory: A new way to treat strongly correlated systems. Acc. Chem. Res. 50, 66–73 (2017).