Rotational <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>g</mml:mi></mml:math> factors and Lorentz forces of molecules and solids from density functional perturbation theory

Density Matrix Functional Theory for Molecules and Solids

Density-matrix functional theory has enjoyed increasing popularity in recent years. For the onebody reduced density matrix, the theory rests on a Hohenberg-Kohn-type theorem which was formulated by Gilbert [1]. Employing some well-known reduced-density-matrix functionals [2] for the exchange-correlation energy, we minimize the total energy with the appropiate constraints ensuring N-representabi...

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

Excitation energies from density functional perturbation theory

We consider two perturbative schemes to calculate excitation energies, each employing the Kohn– Sham Hamiltonian as the unperturbed system. Using accurate exchange-correlation potentials generated from essentially exact densities and their exchange components determined by a recently proposed method, we evaluate energy differences between the ground state and excited states in first-order pertu...

skopos theory and translating strategies of csis in translaed literary texts from english into persian

abstract translation has become a cultural act which plays a significant role in human life. with the emergence of functional translation theories, and skopos theory in particular, translation has been considered as a purposeful, interpersonal and intercultural activity which is produced for particular recipients and directed by a specific purpose. this purpose determines the translatio...

synthesis of sulfides from alcohols and thiols in solvent-freeconditions and deoxygenation of sulfoxides

کاتالیست یک سنتز جدید برای تیواترها توصیف شده است. واکنش الکل ها با آریل، هتروآریل و آلکیل تیو ل ها درحضور 1،3،5- تری آزو- 2،4،6- تری فسفرین-2،2،4،4،6،6 هگزاکلراید ((tapc به عنوان یک کاتالیست موُثر، بازده های خوب تا عالی از تیواترها را حاصل می کند. علاوه براین، واکنش تحت شرایط بدون فلز و بدون حلال پیش می رود، بنابراین یک مکمل جالب برای روش های شناخته شده سنتز تیواترها ارائه می دهد. یک مکانیسم ا...