Search results for "PERTURBATION"

Convergent Strong-Coupling Expansions from Divergent Weak-Coupling Perturbation Theory

1995

Divergent weak-coupling perturbation expansions for physical quantities can be converted into sequences of uniformly and exponentially fast converging approximations. This is possible with the help of an additional variational parameter to be optimized order by order. The uniformity of the convergence for any coupling strength allows us to take all expressions directly to the strong-coupling limit, yielding a simple calculation scheme for the coefficients of convergent strong-coupling expansions. As an example, we determine these coefficients for the ground state energy of the anharmonic oscillator up to 22nd order with a precision of about 20 digits.

Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods.

2018

A scheme is reported for the perturbative calculation of spin-orbit coupling (SOC) within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e) in combination with the equation-of-motion coupled-cluster singles and doubles method. Benchmark calculations of the spin-orbit splittings in 2Π and 2P radicals show that the accurate inclusion of scalar-relativistic effects using the SFX2C-1e scheme extends the applicability of the perturbative treatment of SOC to molecules that contain heavy elements. The contributions from relaxation of the coupled-cluster amplitudes are shown to be relatively small; significant contributions from correlating the inner-core orbitals are …

SU(3)-breaking corrections to the hyperon vector coupling f1(0) in covariant baryon chiral perturbation theory

2010

Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method

2017

We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping including arbitrary couplings) dynamics method. The implementation is intended to enable computationally efficient, reliable, and easy-to-use nonadiabatic dynamics simulations of intersystem crossing in organic molecules. The methodology is evaluated for the 2-thiouracil molecule. It is shown that ADC(2) yields reliable excited-state energies, wave functions, and spin-orbit coupling terms for this molecule. Dynamics simulations are compared to previously re…

Closed-shell coupled-cluster theory with spin-orbit coupling

2008

A two-component closed-shell coupled-cluster (CC) approach using relativistic effective core potentials with spin-orbit coupling included in the post-Hartree-Fock treatment is proposed and implemented at the CC singles and doubles (CCSD) level as well as at the CCSD level augmented by a perturbative treatment of triple excitations [CCSD(T)]. The latter invokes as an additional approximation the neglect of the occupied-occupied and virtual-virtual blocks of the spin-orbit coupling matrix in order to avoid the iterative N(7) steps in the treatment of triple excitations. The computational effort of the implemented two-component CC methods is about 10-15 times that of its corresponding nonrelat…

form factor at order of chiral perturbation theory

2001

Abstract This paper describes the calculation of the electromagnetic form factor of the K 0 meson at order p 6 of chiral perturbation theory which is the next-to-leading order correction to the well-known p 4 result achieved by Gasser and Leutwyler. On the one hand, at order p 6 the chiral expansion contains 1- and 2-loop diagrams which are discussed in detail. Especially, a numerical procedure for calculating the irreducible 2-loop graphs of the sunset topology is presented. On the other hand, the chiral Lagrangian L (6) produces a direct coupling of the K 0 current with the electromagnetic field tensor. Due to this coupling one of the unknown parameters of L (6) occurs in the contribution…

Approach to rotor-shaft hysteretic whirl using Krylov-Bogoliubov techniques

2013

The internal friction associated with the shaft hysteresis or with the possible release of some shrink-fit coupling exerts a destabilizing effect on the over-critical rotor running, but may be efficiently counteracted by other external dissipative sources or by a proper anisotropic configuration of the support stiffness. The present analysis considers a symmetric rotor-shaft system on viscous-flexible supports with different stiffness on two orthogonal planes containing the bearing axis. The internal friction of the shaft is described either by a linear hysteretic model or by a nonlinear Coulombian force contrasting the rotor motion relative to the shaft ends. The nonlinear equations of mo…

Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12)

2010

Geminal functions based on Slater-type correlation factors and fixed expansion coefficients, determined by cusp conditions, have in recent years been forwarded as an efficient and numerically stable method for introducing explicit electron correlation into coupled-cluster theory. In this work, we analyze the equations of explicitly correlated coupled-cluster singles and doubles (CCSD-F12) theory and introduce an ordering scheme based on perturbation theory which can be used to characterize and understand the various approximations found in the literature. Numerical results for a test set of 29 molecules support our analysis and give additional insight. In particular, our results help ration…

Relativistic corrections to electrical first-order properties using direct perturbation theory.

2008

Direct perturbation theory (DPT) is applied to compute relativistic corrections to electrical properties such as dipole moment, quadrupole moment, and electric-field gradient. The corrections are obtained as second derivatives of the energy and are given via method-independent expressions that involve the first derivative of the density matrix with respect to the relativistic perturbation as well as property integrals with additional momentum operators. Computational results obtained using Hartree-Fock (HF), second-order Moller-Plesset (MP2) perturbation theory, and the coupled-cluster singles and doubles approach augmented by a perturbative treatment of triple excitations are presented for…

Perturbative triples corrections in state-specific multireference coupled cluster theory

2010

We formulated and implemented a perturbative triples correction for the state-specific multireference coupled cluster approach with singles and doubles suggested by Mukherjee and co-workers, Mk-MRCCSD [Mol. Phys. 94, 157 (1998)]. Our derivation of the energy correction [Mk-MRCCSD(T)] is based on a constrained search for stationary points of the Mk-MRCC energy functional together with a perturbative expansion with respect to the appearing triples cluster operator. The Lambda-Mk-MRCCSD(T) approach derived in this way consists in (1) a correction to the off-diagonal matrix elements of the effective Hamiltonian which is unique to coupled cluster methods based on the Jeziorski-Monkhorst ansatz, …