Spectral density functionals for electronic structure calculations
نویسندگان
چکیده
منابع مشابه
Spectral density functionals for electronic structure calculations
We introduce a spectral density-functional theory which can be used to compute energetics and spectra of real strongly correlated materials using methods, algorithms, and computer programs of the electronic structure theory of solids. The approach considers the total free energy of a system as a functional of a local electronic Green function which is probed in the region of interest. Since we ...
متن کاملUnconstrained Energy Functionals for Electronic Structure Calculations
The performance of conjugate gradient schemes for minimizing unconstrained energy functionals in the context of condensed matter electronic structure calculations is studied. The unconstrained functionals allow a straightforward application of conjugate gradients by removing the explicit orthonormality constraints on the quantum-mechanical wave functions. However, the removal of the constraints...
متن کاملAtomic spectral methods for molecular electronic structure calculations.
Theoretical methods are reported for ab initio calculations of the adiabatic (Born-Oppenheimer) electronic wave functions and potential energy surfaces of molecules and other atomic aggregates. An outer product of complete sets of atomic eigenstates familiar from perturbation-theoretical treatments of long-range interactions is employed as a representational basis without prior enforcement of a...
متن کاملAssessment of density matrix methods for electronic structure calculations ∗
Purification and minimization methods for computation of the one-particle density matrix are compared. This is done by considering the work needed by each method to achieve a given accuracy in terms of the difference to the exact solution. Simulations employing orthogonal as well as non-orthogonal versions of the methods are performed using both element magnitude and cutoff radius based truncat...
متن کاملStudy of a Nonlocal Density scheme for electronic–structure calculations
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure calculations of semiconductors and atoms. Calculations are carried out for diamond, silicon, silicon carbide and gallium arsenide. The lattice constants and ga...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2004
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.69.245101