Parallel Calculation of the Electron Correlation Energy
نویسنده
چکیده
Calculation of electron correlation energy in molecules involves a very important computational effort, even in the simplest cases. Nowadays, using the new parallel libraries (PETSc and SLEPc) and MPI, we can resolve this calculation faster and with very big molecules. This result is a very important advance in chemical computation.
منابع مشابه
Time-dependent analysis of carrier density and potential energy in spherical centered defect InGaAs/AlGaAs quantum dot (SCDQD)
Interaction and correlation effects in quantum dots play a fundamental role in defining both their equilibrium and transport properties. Numerical methods are commonly employed to study such systems. In this paper we investigate the numerical calculation of quantum transport of electrons in spherical centered defect InGaAs/AlGaAs quantum dot (SCDQD). The simulation is based on the imaginary time...
متن کاملTime-dependent analysis of carrier density and potential energy in spherical centered defect InGaAs/AlGaAs quantum dot (SCDQD)
Interaction and correlation effects in quantum dots play a fundamental role in defining both their equilibrium and transport properties. Numerical methods are commonly employed to study such systems. In this paper we investigate the numerical calculation of quantum transport of electrons in spherical centered defect InGaAs/AlGaAs quantum dot (SCDQD). The simulation is based on the imaginary time...
متن کاملCalculation of Quasi-one-dimensional Interacting Electron Gas Using the Hartree-Fock Method
In this paper, the Hartree-Fock method has been formulated to investigate some of the ground state properties of quasi-one-dimensional interacting electron gas in the presence of the magnetic field. The bare coulomb interaction between electrons has been assumed. For this system, we have also computed some of its thermodynamic and magnetic properties such as the energy, pressure, incompressibil...
متن کاملEffect of Temperature and Pressure on Correlation Energy in a Triplet State of a Two Electron Spherical Quantum Dot
The combined effect of hydrostatic pressure and temperature on correlation energy in a triplet state of two electron spherical quantum dot with square well potential is computed. The result is presented taking GaAs dot as an example. Our result shows the correlation energies are i)negative in the triplet state contrast to the singlet state ii) it increases with increase in pressure iii)further...
متن کاملCombined fragment molecular orbital cluster in molecule approach to massively parallel electron correlation calculations for large systems.
The local correlation "cluster-in-molecule" (CIM) method is combined with the fragment molecular orbital (FMO) method, providing a flexible, massively parallel, and near-linear scaling approach to the calculation of electron correlation energies for large molecular systems. Although the computational scaling of the CIM algorithm is already formally linear, previous knowledge of the Hartree-Fock...
متن کامل