Perturbative total energy evaluation in self-consistent field iterations: tests on molecular systems.
نویسندگان
چکیده
The corrected Hohenberg-Kohn-Sham and corrected Harris total energy functionals recently proposed [B. Zhou and Y. A. Wang, J. Chem. Phys. 128, 084101 (2008)] have been generalized to the Hartree-Fock method. We have tested the functionals on a few molecular systems and found them to be very useful in accelerating the convergence of the total energy during a self-consistent field process.
منابع مشابه
A Self-Consistent Technique for the Construction and Evaluation of the Three-Parameter Corresponding States Principles
A self-consistent approach for the evaluation of the existing three-parameter corresponding states principles of non-polar fluids and the calculation of the corresponding states parameters is presented. This self consistent approach is based upon the assumption that the contribution of the third parameter to the thermophysical properties is much smaller than the contributions of the first two p...
متن کاملComputational Evaluation of Corrosion Inhibition of Four Quinoline Derivatives on Carbon Steel in Aqueous Phase
Molecular Dynamics (MD) simulation and Density Functional Theory (DFT) methods have been used to evaluate the efficiency of four quinoline derivatives on corrosion inhibition in the aqueous phase. Some quantum chemical parameters such as hardness (η), electrophilicity (w), polarizability (a), energy of the highest occupied molecular orbital (EHOMO), energy of th...
متن کاملThe effect of polylactic acid support in stability and electrical field of heterocyclic coupled hexa peptide nano systems: A novel strateu to drug delivery
Biological materials. recently. are the building blocks of several self-assembling peptide and protein systems.The main challenge In molecular self-assembly is to design molecular building blocks that can undergospontaneous organization. These cyche peptides were produced by an alternating fl'ell number of D- and Laminoacids.which interact through non-covalent interactions co an array of selfas...
متن کاملPerturbative Approach to Calculating the Correlation Function of bi-isotropic Metamaterials
A bi-isotropic magneto-electric metamaterials is modeled by two independent reservoirs. The reservoirs contain a continuum of three dimensional harmonic oscillators, which describe polarizability and magnetizability of the medium. The paper aimed to investigate the effect of electromagnetic field on bi-isotropic. Starting with a total Lagrangian and using Euler-Lagrange equation, researcher cou...
متن کاملInvestigation of Different Solvents and Temperatures Effects on (3,7) Single-Walled Carbon Nanotubes: DFT Study
In this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (SWCNT) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecular dynamics simulation. We used differentforce field it, deterrnaned energy and other type of geometrical parameters, on the p...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 130 14 شماره
صفحات -
تاریخ انتشار 2009