Research: Carter Group Software
PROFESS (PRinceton Orbital-Free Electronic Structure Software): An orbital-free density functional theory program for condensed matter computations.
Download (PROFESS 2.0)
Provide an improved description of electron exchange and correlation in a local region of condensed matter via an embedded cluster method. Currently, we are focusing on molecule/metal surface interactions. The cluster of atoms close to the molecule is treated with multi-reference singles and doubles CI, while the background atoms are described by density functional theory. A DFT-based embedding potential describes the effect of the background atoms on the cluster.
Implementation in MOLCAS:
· Construct the embedding potential from orbital-free DFT.
Linear Scaling MRSDCI/Reduced Scaling MRACPF
(A) MOLCAS produces the one- and two-electron integrals in the SEWARD mudule
Implementation in GAMESS:
Implementation in Abinit:
- Two parallel codes calculate electronic ground state densities of cluster and environment as a function of a global embedding potential (use V=0 as a starting guess).
- The densities are added, compared to the reference density, and an improved embedding potential is calculated.
- This procedure is iterated until convergence is reached.
C. Huang, M. Pavone, and E. A. Carter, "Quantum mechanical embedding theory based on a unique embedding potential," J. Chem. Phys., 134, 154110 (2011).
- For the current embedding potential, call independent codes for each subsystem to calculate the corresponding ground state density (use V=0 as a starting guess)
- Calculate the total density, and the corresponding potentials (to obtain a good kinetic potential for the total density, perform an OEP calculation)
- Obtain the gradient of the total energy with respect to the embedding potential V and use it to improve V
- Iterate the above sequence until convergence is reached
C. Huang and E. A. Carter, "Potential-Functional Embedding Theory for Molecules and Materials," J. Chem. Phys., 135, 194104 (2011).