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The LippmannSchwinger equation in electronmolecule scattering theory and the many-body BrillouinWigner expansion

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IOP PUBLISHING J. Phys. B: At. Mol. Opt. Phys. 44 (2011) 205201 (7pp)

JOURNAL OF PHYSICS B: ATOMIC, MOLECULAR AND OPTICAL PHYSICS

doi:10.1088/0953-4075/44/20/205201

The LippmannSchwinger equation in electronmolecule scattering theory and the many-body BrillouinWigner expansion
Ivan Huba 1,2 , Jozef Masarik1 and Stephen Wilson3,4,5 c
1 Department of Nuclear Physics and Biophysics, Faculty of Mathematics, Physics and Informatics, Comenius University, 84248 Bratislava, Slovakia 2 Institute of Physics, Silesian University, PO Box 74601, Opava, Czech Republic 3 Theoretical Chemistry Group, Physical and Theoretical Chemistry Laboratory, University of Oxford, Oxford, OX1 3QZ, UK 4 Division of Chemical Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, 84248 Bratislava, Slovakia

E-mail: quantumsystems@gmail.com

Received 27 June 2011 Published 23 September 2011 Online at stacks.iop.org/JPhysB/44/205201 Abstract The LippmannSchwinger equation for the scattering of electrons by atoms and molecules is investigated from the perspective of BrillouinWigner perturbation theory. It is shown that the solution of the LippmannSchwinger can be obtained from many-body BrillouinWigner methods for bound-state problems. In particular, the equations of many-body BrillouinWigner coupled cluster theory for bound-state systems can be shown to lead directly to equations for the amplitudes for electronmolecule scattering processes.

1. Introduction
In low-temperature gases and plasmas, the scattering process e + Mi e + Mj , (1)

in which Mi and Mj are, respectively, the initial and nal bound states of a target molecule or molecular ion, determine the energy balance and transport properties of electrons. Electron molecule scattering is central to the study of cold plasmas such as the gaseous discharges that drive lasers, plasmas at the edge of fusion reactors or in planetary ionospheres and gaseous nebulae. The scattering of electrons by molecules, which is also important in the study of chemical processes and of radiation damage in living systems, provides information about the geometry and electronic structure of the molecular target as well as about the transient negative ion formed during the collision. A detailed and authoritative review of electronmolecule scattering data, observed experimentally and computed by
5

Author to whom any correspondence should be addressed.

means for the theory and algorithms available in 1980, was given by Lane [1]. A number of books and edited volumes on the theory of electron collisions with atoms and molecules have been published [214]. Today, the Schwinger variational method [15], the Kohn variational method [2, 16, 17], the R-matrix method [7, 1821] and the linear algebraic equations method [22, 23] are the most frequently used approaches to the electronmolecule scattering problem [14]. Recent years have witnessed a renewal of interest in the application of BrillouinWigner perturbation theory to bound-state many-body systems [24] based on its close connection with the LippmannSchwinger equation [25]. This interest is driven by the need for a robust multireference methodology for the electron correlation problem in molecules [26, 27]. Multi-reference BrillouinWigner manybody theories include congurationinteraction expansions, e.g. MR-BWCI, coupled cluster theory, e.g. MR-BWCC, as well as perturbation theory, e.g. MR-BWPT. Multi-reference BrillouinWigner is applied to a single state; that is, it is statespecic. It completely avoids the intruder state problem
1
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0953-4075/11/205201+07$33.00

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I Huba et al c

which plagues the RayleighSchr dinger formalism and has o inhibited the development of robust, multi-reference manybody theories for many years. BrillouinWigner theories may scale linearly with electron number (extensivity), as was originally demonstrated by Huba and Neogr dy [28] for the c a BW-CCSD theory or this property may be restored by means of an a posteriori term [29], which may be exact or approximate depending on the formulation. In this paper, we investigate the use of the many-body BrillouinWigner expansion for the description of elastic electronmolecule scattering using the LippmannSchwinger equation. We make use of experience gained in the study of bound-state problems using the BrillouinWigner formalism in the theory of electronmolecule scattering. In particular, we consider the many-body BrillouinWigner expansion for the solution of the LippmannSchwinger equation using the optical potential. The optical potential is an intuitively appealing phenomenological concept for describing the scattering of a single particle by a multiparticle target. It is a concept which has its origins in nuclear physics, but has also been employed in electronatom and electronmolecule scattering. Within the framework of nonrelativistic quantum mechanics, the scattering of an electron by an N-electron system is governed by the (N + 1)-electron Schr dinger equation [25]. In the so-called optical model o [30, 31], elastic scattering is described by an effective oneelectron Schr dinger equation or the LippmannSchwinger o equation. The optical potential contains all the effects of the interaction of the scattered electron with the target. It is a non-local operator accounting for both exchange and rearrangement of electrons associated with the target. The optical potential is the self-energy of the single-particle Green function. The self-energy can be represented by a perturbation expansion similar to that rst developed by Brueckner [32] and Goldstone [33] for the study of bound-state problems. The terms in this expansion can be represented by diagrams which are now familiar in quantum chemistry [25, 26]. It was Kelly [34] who, in 1967, rst demonstrated the use of the diagrammatic perturbation expansion for the optical potential for electronhydrogen atom elastic scattering. He employed the techniques that he had previously developed for performing many-body calculations for bound states of atoms [35] which involves the use of numerical (nite difference) solutions of the atomic HartreeFock problem and a numerical integration over the continuum. During the 1970s, it was demonstrated that many-body methods can be applied to bound-state molecular systems by invoking the algebraic approximation, that is, by using a nite basis set expansion for the molecular HartreeFock problem [3641] used as a reference. This paper is arranged as follows. In section 2, we dene the many-body optical potential for elastic electron molecule scattering and briey review previous work. The diagrammatic expansion for the optical potential is given in section 3. An analysis of the LippmannSchwinger equation in BrillouinWigner form for the electronmolecule scattering problem is given in section 4.
2

2. Many-body optical potential for elastic electronmolecule scattering

The optical potential (or pseudopotential) involves the formal reduction of the electronic multi-channel problem to that for a single channel. This reduction can be carried out by using either the projection-operator techniques following Feshbach [42, 43] or the many-body Green function methods [4446]. In both approaches, the result is an effective potential for elastic electronmolecule scattering which is energy dependent and nonlocal. Schneider and Collins [47] reported a numerical realization of the Feshbach approach to electron molecule scattering whilst Klonover and Kaldor [4851], Berman et al [52, 53], Ficocelli Varrachio et al [54] and Meyer [55, 56] developed ab initio optical potentials using the manybody Green function technique. The many-body approach has a number of advantages [57]: a balanced treatment of correlation effects in the N-electron and (N + 1)-electron systems and the exact treatment of exchange effects. Neither of these advantages are shared by congurationinteractiontype approaches [5860]. In this section, a brief sketch of the basic concepts of the many-body optical-potential approach is given to provide background for the discussion below. The reader is referred to [31] for more detailed discussions of the optical potential for elastic electronmolecule scattering. The optical potential for electronmolecule scattering describes the interaction of a single electron with a manyparticle systeman atom or a molecule. The optical potential is the self-energy of the single-particle Green function and can be represented by a diagrammatic perturbation expansion analogous to that employed for bound-state problems. The optical potential may be written as [34]
(0) Vop = Vop + Vop ,

(2)

(0) where Vop arises from the interaction with the nucleus and a potential V approximating the interactions with the electrons in the atom or molecule: (0) Vop =

Ze2 + V. r

(3)

V can be taken to be the HartreeFock potential. Vop is associated with correlation and rearrangement effects. The exact scattering wavefunction is the solution of the Schr dinger equation (in atomic units) o 1 2 + Vop k = 1 k 2 k , 2 2 (4)

where k is subject to the usual boundary conditions. In general, Vop is not known, so an initial estimate, (0) Vop , is made to start an iterative process of renement. An approximate scattering solution is obtained from the equation
(0) 1 2 + Vop k = 2 k k ,

(5)

where k = 1 k 2 . Solution of equation (5) yields a set of 2 single-particle states which support the calculation of Vop by means of a perturbation expansion.

J. Phys. B: At. Mol. Opt. Phys. 44 (2011) 205201

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3. Diagrammatic expansion of the optical potential

3.1. General considerations Let us write the Schr dinger equation for the ground state of o the molecular system as
H H0 E0 =
0 | H0 0

3.2. Second-order theory To second order, the energy of the interacting system can be written as
E1 =
1 |H0 | 1 1

+ |

1 |W |

+ .

1 |W Q1 W |

, (15) (16)

= E0 = E0 |

0.

(6) (7)
0 | W Q0 W

where |

is the initial state which can be realized as

1

Let us write a reference Schr dinger equation in the form o

0 0.

= k+ |

The operator Q1 is given by Q1 =

i=1

To second order, the ground state energy can be written as |

0

0| W

| i i| . E1 Ei

(17)

, (8) (9)

where
H = H0 + W .

Substituting equation (16) into expression (15) for the energy of the interacting system, we have
E1 =
0 |k H0 k

The Hamiltonian can be written in normal product form as follows:

H=
0| H | 0

| 0 + + 0 |k W Q1 W k |
+

0 |k W k 0

(18)

The rst term can be re-written as

+
AB

+ A| f |B N [XA XB ]

1 + + AB| v |CD N [XA XB XD XC ], + 2 ABCD

(10)
0 |k H0 k +

where 0 | H | 0 is the reference energy, which is most usually the HartreeFock ground state energy for a closedshell system, and f is the operator dening the independent electron model used as a reference, which again is usually the HartreeFock operator. v is so-called uctuation potential, which when added to the reference operator recovers the full many-body Hamiltonian. Diagrammatically, the Hamiltonian may be written in the form

1 2 k . 2

(19)

(11) where the rst term on the right-hand side is the HartreeFock (mean-eld) potential and the second term is the correlation operator. Q0 is dened as | i i| . (12) Q0 = E0 Ei i=0 Diagrammatically, the exact ground state energy of the target system may be written as

The second term in (18) vanishes:

0| kW k +

= 0.
+

The remaining term diagrammatically as

0 | k W Q1 W k

can be written

(20) which, upon carrying out the contractions, becomes

(13) where only the second-order diagram is shown explicitly. When the scattered electron interacts with the target, we have an (N + 1)-electron system with wavefunction 1 . The exact Schr dinger equation for the interacting system can be o written as
H
1

= E1

1.

(14)
3

(21)

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The rst of these diagrams is identical to

(27) (22) for the case k = k and therefore the energy associated with it does not change during the scattering process. The only changes in the energy which occur are described by the diagrams We have considered only diagrams containing singly excited states which occur for the rst time in third-order perturbation theory.

4. Analysis of the LippmannSchwinger equation

We begin our analysis by recalling the BrillouinWigner perturbation theory. We follow the notation established in our recent book [24]. In BrillouinWigner perturbation theory, we seek a solution of the Schr dinger equation o
H|
0

(23)
(a) (b)

= E0 |

(28) (29)

by dividing the Hamiltonian, H, into two parts:

H = H0 + H1 ,

These contributions are of second order and are expected to be the dominant contributions. The second-order contributions involve only doubly excited states. 3.3. Third-order theory In third order both singly and doubly excited intermediate states arise. Singly excited intermediate states arise for the rst time. The third-order contributions involving singly excited states are described by the following diagrams:

where H0 is the unperturbed Hamiltonian for which the eigensolutions are known:
H0 |
i

= Ei |

(30)

and H1 is a perturbation. If we introduce the resolvent | i i| B0 = , E0 Ei i=0

(31)

then we can write a perturbation expansion for the wavefunction | 0 as |

0

= (1 + B0 H1 + B0 H1 B0 H1 + ) |
0,

(32) (33) (34) (35)

We can then introduce the wave operator,

0

as

= 1 + B0 H1 + B0 H1 B0 H1 + . | = | .
0.

We can therefore write

0 0 0

(24)

The wave operator can also be dened as a recursion:

0

= 1 + B0 H1
0 | H1

An expression for the energy can then be written as

E0 = E0 +
0

(36) (37)

We can now introduce the reaction operator

VB = H1
0.

(25)

Using equation (35), the reaction operator can be written as the recursion
VB = H1 + H1 B0 VB .

(38)

(26)
4

Equation (38) is the LippmannSchwinger-like equation, which is used to study BrillouinWigner methods for manybody systems. Let us now turn our attention to the elastic scattering problem. We consider a target molecular system in its ground ca state 0 and an incident electron described by the plane

J. Phys. B: At. Mol. Opt. Phys. 44 (2011) 205201

I Huba et al c

wave exp (iK.R). We follow the notation of Joachain [31] for the electronmolecule scattering problem. The non-interacting system is described by the Hamiltonian Hd :
Hd = Ki + ht .

or
ca 0 ca = 1 + B0 Vop ca 0 .

(52)

(39)

In order to obtain an expression for the Lippmann Schwinger equation, we express the energy as
ca E0 = ca 0

The subscript d indicates that the arrangement channel Hamiltonian Hd corresponds to direct scattering. Because the target is a bound state of N electrons, the Hamiltonian Hd differs from the Hamiltonian H0 corresponding to (N + 1) free particles. We also have
Hd Hd
a b

Hd

ca 0

ca 0

Vop

ca 0

ca 0

(53)

We can introduce a reaction-like operator Tca as Tca = Vop

ca 0 .

(54)

= Ea = Eb

a, b.

(40) (41)

Using equation (52), we have the following recursion for the Tca operator:
ca Tca = Vop + Vop B0 Tca

(55)

Here
a

= =

i,k,

t,K,0,t

(42)

and
b i,k , t,K ,0,t

(43)

are the initial and nal asymptotic states of the target plus incident particle and h2 K 2 Ea = E(k) + W0 = E(k) + w0 + , 2Mt Eb = E(k ) + W0 = E(k ) + w0 +
2 2

which is the LippmannSchwinger equation for scattering. We emphasize that to obtain the amplitudes Tca it is necessary ca to calculate the energy E0 using equation (53) so that the ca resolvent B0 can be determined using (49). Having obtained ca the energy E0 the amplitude Tca can be obtained directly. Using the resolvent in the form (49), we can write the LippmannSchwinger equation in the following form: Tca = Vop + Vop
ca i ca E0 i=0 ca i Eica

Tca .

(56)

(44)

hK . (45) 2Mt The Hamiltonian for the whole system, including the interaction Vd between the incident particle and the target, is
H = Hd + Vd ,
ca

Equation (55) can be used to generate a perturbation expansion. To second order the expansion takes the form
ca Tca = Vop 1 + B0 Vop ca Tca = Vop + Vop B0 Vop + .

(57) (58)

(46)

where Vd is the so-called optical potential, which we denote as Vop . Comparing equation (46) with equation (29) we see that formally Hd plays the role of H0 and Vop formally corresponds to the perturbation operator H1 . We can therefore follow the structure of BrillouinWigner perturbation theory. Let us take the Schr dinger equation for the entire system o
H
ca ca 0

Equation (58) can be substituted into the right-hand side of equation (56) and used for practical calculations. Now we return to the possible solution of equation (56). Since Vop in these equations can be quite large, we can try to solve these equations as follows. We have
ca Tca = Vop + Vop B0 Tca

(59)

or
ca 1 Vop B0 Tca = Vop

ca E0

ca 0

(47) which is

(60)

where ca means elastic scattering. Using equation (32), we can write an expansion for the ca exact wavefunction 0 as
ca 0 ca ca ca = 1 + B0 Vop + B0 Vop B0 Vop + ca 0

ca Tca = 1 Vop B0

Vop .

(61)

(48)

where
ca B0 = ca i ca E0 i=0 ca i Eica

(49)

Equation (61) was used by Klonover and Kaldor [4851]. The second possibility is to use simple BrillouinWigner perturbation theory. Up to second order in the Brillouin Wigner perturbation expansion we have Tca = Vop + Vop
ca i ca E0 i=0 ca i Eica

Vop .

(62)

where it is assumed that the solutions of the equation

Hd
ca 0

= Eica

ca 0 ca 0 :

(50)

are known. We can also introduce a wave operator,

ca 0

ca ca ca = 1 + B0 Vop + B0 Vop B0 Vop +

(51)
5

But, as we said, if the perturbation Vop is large, the perturbation series will probably not converge. Since Vop is a one-particle operator, ca are monoexcitations. i Double excitation will appear in third order of Brillouin Wigner perturbation theory.

J. Phys. B: At. Mol. Opt. Phys. 44 (2011) 205201

I Huba et al c

The third possible approach to the solution of equation (56) will be to employ a coupled-cluster-like approach. We use the equation Tca = Vop with
ca ca

(63) (64)

= eS = 1 + S1 + 1 S12 + . 2
ca i ca E0 i=0 ca i Eica

Then we have Tca = Vop + Vop 1 Vop 1 + S1 + S12 2 (65) which also serves to calculate the energy (53). 1 A B |v|kC 2 A ,B ,C 1

a A

5. Summary and conclusions

We have shown how the LippmannSchwinger equation for electronmolecule scattering can be developed in a transparent form by employing the BrillouinWigner perturbation theory. The reaction operator depends on two operators: the Blochca like operator B0 and the optical potential Vop . We propose the use of a coupled cluster-like approximation to solve the LippmannSchwinger-like equation for electronmolecule scattering. We see that if we use this approach to calculate ca E0 as is done in BrillouinWigner coupled cluster theory for bound-state problems, we immediately obtain equations for the Tca amplitudes.

C D |v|kA a . (A.2) We have used the convention that orbitals with a single prime, e.g. A , are occupied and those with a double prime, e.g. A , are unoccupied. The matrix elements corresponding to the third-order diagrams (24), (25), (25) and (25) are, respectively, as follows:

= Z1 = +

1 2 A ,B

k A |v|kC
,C ,D ,E a A a

a A

C D |v|E B E B |v|A D

Acknowledgments
We acknowledge helpful comments on an early version of a this manuscript by Professor Petr C rsky of the J Heyrovsky Institute of Physical Chemistry, Prague. This work was supported in part by the APVV Grant Agency, Slovakia, under project numbers -0420-10 and -0442-07 and also VEGA Grant Agency, Slovakia, under project number -1/0762/11. IH thanks the Grant Agency of the Czech Republic under project number MSM 4781305903.

(A.3)

= Z2 =

1 2 A ,B ,C ,D
a B a

k A |v|kD
,E

a A

Appendix. Matrix elements of the optical potential

The expansion for the optical potential is based on Rayleigh Schr dinger perturbation theory. o The matrix elements corresponding to the second-order diagrams (23) are as follows:

B C |v|E A E D |v|B C

(A.4)

= Z3 = + = 1 2 A ,C k A |v|C D
,D a a k

1 2 A ,B ,C + 1 +
A

A B |v|C D
,D ,E

1
k

C D |v|kA

C D |v|A E
D a

(A.1)
6

k E |v|kB
E

(A.5)

J. Phys. B: At. Mol. Opt. Phys. 44 (2011) 205201

I Huba et al c

= Z4 =

1 2 B ,D ,E

D B |v|A E
,A ,C

1 A C |v|D B a + D + B A E 1 k E |v|kC a . (A.6) k k + C E To obtain an estimate of Vop from second-order theory (2) Vop , we can write
k

(2) Vop = X + Y.

(A.7)

We note that Vop is a one-particle operator. (2) The approximation for Vop through third order is Vop + (3) Vop where
(3) Vop = Z1 + Z2 + Z3 + Z4 .

(A.8)

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