Regularized orbital-optimized second-order perturbation theory
نویسندگان
چکیده
منابع مشابه
Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory.
Using a Lagrangian-based approach, we present a more elegant derivation of the equations necessary for the variational optimization of the molecular orbitals (MOs) for the coupled-cluster doubles (CCD) method and second-order Møller-Plesset perturbation theory (MP2). These orbital-optimized theories are referred to as OO-CCD and OO-MP2 (or simply "OD" and "OMP2" for short), respectively. We als...
متن کاملSecond Order Perturbation Theory for Embedded Eigenvalues
We study second order perturbation theory for embedded eigenvalues of an abstract class of self-adjoint operators. Using an extension of the Mourre theory, under assumptions on the regularity of bound states with respect to a conjugate operator, we prove upper semicontinuity of the point spectrum and establish the Fermi Golden Rule criterion. Our results apply to massless Pauli-Fierz Hamiltonia...
متن کاملDispersion-corrected Møller-Plesset second-order perturbation theory.
We show that the often unsatisfactory performance of Møller-Plesset second-order perturbation theory (MP2) for the dispersion interaction between closed-shell molecules can be rectified by adding a correction Delta C(n)/R(n), to its long-range behavior. The dispersion-corrected MP2 (MP2 + Delta vdW) results are in excellent agreement with the quantum chemistry "gold standard" [coupled cluster t...
متن کاملSecond-order perturbation theory: problems on large scales
In general-relativistic perturbation theory, a point mass accelerates away from geodesic motion due to its gravitational self-force. Because the self-force is small, one can often approximate the motion as geodesic. However, it is well known that self-force effects accumulate over time, making the geodesic approximation fail on long timescales. It is less well known that this failure at large t...
متن کاملSecond-order perturbation theory for scattering from heterogeneous rough surfaces.
We propose a model to calculate scattering from inhomogeneous three-dimensional, rough surfaces on top of a stratified medium. The roughness is made up of an ensemble of deposits with various shapes and permittivities whose heights remain small with respect to the wavelength of the incident light. This geometry is encountered in the remote sensing of soil surfaces, or in optics wherever there a...
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: The Journal of Chemical Physics
سال: 2013
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4851816