Search results for "basis"
showing 10 items of 760 documents
Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations.
2015
We present a formalism and an implementation for calculating spin-orbit couplings (SOCs) within the EOM-CCSD (equation-of-motion coupled-cluster with single and double substitutions) approach. The following variants of EOM-CCSD are considered: EOM-CCSD for excitation energies (EOM-EE-CCSD), EOM-CCSD with spin-flip (EOM-SF-CCSD), EOM-CCSD for ionization potentials (EOM-IP-CCSD) and electron attachment (EOM-EA-CCSD). We employ a perturbative approach in which the SOCs are computed as matrix elements of the respective part of the Breit-Pauli Hamiltonian using zeroth-order non-relativistic wave functions. We follow the expectation-value approach rather than the response-theory formulation for p…
Full configuration interaction calculation of Be3.
2004
The full configuration interaction (FCI) study of the ground state of the neutral beryllium trimer has been performed using an atomic natural orbitals [3s2p1d] basis set. Both triangular and linear structures have been considered for the Be(3) cluster. The optimal geometry for the equilateral triangle has been calculated. The potential energy cut sections along the normal a(1)(') mode and one of the components of the e(') mode have then been studied. The FCI symmetric atomization potential of the linear cluster is also reported. It shows a secondary van der Waals minimum at a long bond distance. All singular points in the potential energy curves are characterized. Other properties, like dis…
Modeling harmonic generation by a degenerate two-level atom
1996
An analytical theory of the generation of high-order harmonics of laser radiation has been developed on the basis of a two-level model atom with degenerate levels. Among other parameters, onset, width, and cutoff of the plateau in the harmonic spectrum are obtained in simple analytical forms that connect the basic problem parameters and permit a transparent interpretation of the mechanism underlying the spectrum formation for this specific case. Selected numerical calculations are reported to corroborate the analytical findings and to investigate other harmonic-spectrum features.
Optimized Hermite-Gaussian ansatz functions for dispersion-managed solitons
2001
Abstract By theoretical analysis, we show that the usual procedure of simply projecting the dispersion-managed (DM) soliton profile onto the basis of an arbitrary number of Hermite-gaussian (HG) polynomials leads to relatively accurate ansatz functions, but does not correspond to the best representation of DM solitons. Based on the minimization of the soliton dressing, we present a simple procedure, which provides highly accurate representation of DM solitons on the basis of a few HG polynomials only.
The $\varepsilon$-form of the differential equations for Feynman integrals in the elliptic case
2018
Feynman integrals are easily solved if their system of differential equations is in $\varepsilon$-form. In this letter we show by the explicit example of the kite integral family that an $\varepsilon$-form can even be achieved, if the Feynman integrals do not evaluate to multiple polylogarithms. The $\varepsilon$-form is obtained by a (non-algebraic) change of basis for the master integrals.
Bootstrapping pentagon functions
2018
In PRL 116 (2016) no.6, 062001, the space of planar pentagon functions that describes all two-loop on-shell five-particle scattering amplitudes was introduced. In the present paper we present a natural extension of this space to non-planar pentagon functions. This provides the basis for our pentagon bootstrap program. We classify the relevant functions up to weight four, which is relevant for two-loop scattering amplitudes. We constrain the first entry of the symbol of the functions using information on branch cuts. Drawing on an analogy from the planar case, we introduce a conjectural second-entry condition on the symbol. We then show that the information on the function space, when comple…
Modular transformations of elliptic Feynman integrals
2021
We investigate the behaviour of elliptic Feynman integrals under modular transformations. This has a practical motivation: Through a suitable modular transformation we can achieve that the nome squared is a small quantity, leading to fast numerical evaluations. Contrary to the case of multiple polylogarithms, where it is sufficient to consider just variable transformations for the numerical evaluations of multiple polylogarithms, it is more natural in the elliptic case to consider a combination of a variable transformation (i.e. a modular transformation) together with a redefinition of the master integrals. Thus we combine a coordinate transformation on the base manifold with a basis transf…
Generalization of the atomic random-phase-approximation method for diatomic molecules:N2photoionization cross-section calculations
2000
Partial and total photoionization cross sections of ${\mathrm{N}}_{2}$ molecule are calculated using the generalization of the random-phase approximation (RPA) which earlier has been successfully applied to the description of the atomic photoionization processes. According to this method, at first the Hartree-Fock (HF) ground-state wave functions are calculated in prolate spheroidal coordinates using the fixed-nuclei approximation. With their help the zero order basis set of single particle Hartree-Fock wave functions containing both discrete excited states and continuous spectrum is calculated in the field of a frozen core of a singly charged ion. The calculations are performed for all fou…
Wavelet-like orthonormal bases for the lowest Landau level
1994
As a first step in the description of a two-dimensional electron gas in a magnetic field, such as encountered in the fractional quantum Hall effect, we discuss a general procedure for constructing an orthonormal basis for the lowest Landau level, starting from an arbitrary orthonormal basis in L2(R). We discuss in detail two relevant examples coming from wavelet analysis, the Haar and the Littlewood-Paley bases.
Molecular correlations in a supercooled liquid
1998
We present static and dynamic properties of molecular correlation functions S_{lmn,l'm'n'}(q,t) in a simulated supercooled liquid of water molecules, as a preliminary effort in the direction of solving the molecular mode coupling theory (MMCT) equations for supercooled molecular liquids. The temperature and time dependence of various molecular correlation functions, calculated from 250 ns long molecular dynamics simulations, show the characteristic patterns predicted by MMCT and shed light on the driving mechanism responsible for the slowing down of the molecular dynamics. We also discuss the symmetry properties of the molecular correlation functions which can be predicted on the basis of t…