Funaional Integration for Solving the Schroedinger Equation
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Comitato Nazionale Energia Nucleare Funaional Integration for Solving the Schroedinger Equation A. BOVE. G. FANO. A.G. TEOLIS RT/FIMÀ(7$ Comitato Nazionale Energia Nucleare Funaional Integration for Solving the Schroedinger Equation A. BOVE, G.FANO, A.G.TEOLIS 3 1. INTRODUCTION Vesto pervenuto il 2 agosto 197) It ia well-known (aee e.g. tei. [lj - |3| ) that the infinite-diaeneional r«nctional integration ia a powerful tool in all the evolution processes toth of the type of the heat -tanefer or Scbroediager equation. Since the 'ieid of applications of functional integration ia rapidly increasing, it *«*ae dcairahle to study the «stood from the nuaerical point of view, at leaat in siaple caaea. Such a orograa baa been already carried out by Cria* and Scorer (ace ref. |«| - |7| ), via Monte-Carlo techniques. We use extensively an iteration aethod which coneiecs in successively squa£ ing < denaicy matrix (aee Eq.(9)), since in principle ic allows a great accuracy. This aetbod was used only tarely before (aee ref. |4| ). Fur- chersjore we give an catiaate of che error (e«e Eqs. (U),(26)) boch in Che caaa of Wiener and unleabeck-Ometein integral. Contrary to the cur rent opinion (aae ref. |13| ), we find that the last integral ia too sen sitive to the choice of the parameter appearing in the haraonic oscilla tor can, in order to be useful except in particular caaea. In this paper we study the one-particle spherically sysssetric case; an application to the three nucleon probUa is in progress (sea ref. |U| ). St»wp«wirìf^m<'oUN)p^woMG>miutoN«i»OMtop«fl'Ht>p>i«Wi*faif»,Piijl(Mi^fcri \ptt,mt><r\A, i uwh P.ei#*mià, Uffcio Eanfeai SaMfiM», " ~ Hot*, Vi.1. lUfitM MM|MM 125 (Mi. 199) 5 2. FUNCTIONAL INTEGRATION AM) TROTTER'S FORMULA I*t «.(tXq^O^U) ,«.,((> <*) denote a vector-valued continuous func- tioo on the interval [Otfl|. He iapose tLs condition q(0)->x , q(B)-y. This is called a path connecting x and y. Suppose F(.) is a functional of the path q; e.g. ve vili consid er the particular functional 0 (1) F(q) - exp (-- I| V(q(t» dt) , 0 where V(q) is a function bounded frost belov and sufficiently regular so that the integral exists. Wiener's original idea was to sua a functional F over all paths connect ing x and y, weighting each path q by the differential probability that • particle undergoing brovnian notion will follow thr path itself. Indeed he was able to give a rigorous sxtaning to this idea, defining: (2) f F(Ì) dP m - f F(i) dPw (q) - - li- (vf ^ * J ... J r^.,^^1 -£ CVt*y Idq-^.dq,, * ' q denotes a point of Che physical space Jr. Sonatinas ve shall writ* •iayly q in place of q. * 7 where q -x , ^."y and F(q.,...,« ) is the functional F computed on a Trotter's theorsnt. Let T,» and T • V be linear operators defined on a broken curve q(t) which coincides with q(t) on the points t-j— , j>l,..,s. f*C lilbert space * ' H, all self-adjoint anJ bounded froa below. Then for all * c H and for any positive nuaber 0: Let T - - •=• A b* the quantua-nechanical kinetic energy operator, V(q) he the potential operator and H-T*V the haailtoaian of a particle of aass M. -t\ -sj - -B(T*¥) (6) lin (e * e " )" * - e * . Let now * be the g:ound-state and •. be the first excited state of the n • • particle and let E denote the energy difference between the two states. t In oar case T • - js & and V is the potential. Hence, putting Obviously we have -•I -£ a - e " e B the corresponding kernel is (3) lin e ~fiH|*> - lie •"«• P |* >, f*> c L2(tf> a - - a -• - 2 , ki - i - UHl * - £ V(i, 2e b B where E denotes the ground state energy and P is the projection oaerat- a) < ;u, > - iSiiV) • « or on the ground-state. Our nuaerical nethod consists in ccaputing e for 0 sufficiently large 'e.g. such that 0AE*1O), and then using the ap Froa (6), (7), the Feynaaa-Kac f omul J (5) follows easily; indeed: proximation suggested by the L.H.S. of (3) (8) < x, •"*" J > - lin < i,a0y > - n •*• ~ (*) E„--TU» - * m * m +~ -• >2 - lin J ...J <i^j> <ij.M2> .-< ^ >d^1...dqn 4 >oC the where < •» *>2 " '* "">** product in the Hilbert space iV). Fuaccioiul integration enable* us to compute the kernel < x,e y > , aad asking use of (7) one has unly to notice that I e J ~ • 3 'SB j-l *,ye /? corresponding, to the operator e by nwans of the Tiji—n Kac formula: COM verges alaost everywhere to F(q) because of Leaesgue's bounded con- vergeace tbeorea. la order to canjiiira a "*B for large 0 we are faced with - W = (5) < x, e y>- J F(q) «P„fT<«) Che aaaarical pro*lea of coapatiag large powers of the operator A. where F is the functional considered in (1). An alternative way of computing the kernel (5) is offered by Trotter's f omnia; ** Tmttr't forswla noMfoader aer* general condition* (see ref. [3] , [•) 9. my. • • Choosing for instance outers a of the type i, -earn caa iterate the cedute of squaring the operator A: "~ a """2a 3 (ID ^ "" a " e [-J(T*^ (lr[v.[T.vll.yTp[T,v]iK..] 2 2 2 2 (9) A* "* - (... (A ) ) the L.I.S. ia a eelf-adjoint operator which differs from A only by • times higher order tema. Let na coaaider the "error1* For instance with • • 8, tbe equivalent faactioaal iategratioa ia faraala (2) is over a space with 256 dimensions, which has beea scovasi to ha vary accurate in anst cases. U2) --Jr[MM.]» n[*-r».»l] We have considered only the case of a spherically symmetric potential: v(q) - V<|qf ). Let P be tb* projection operator oa the ayaaatric e-eta T r r—UI te. We can replace the original Hilbert space L (JO by the svbepece * *l • »r " r 7 h " *** ««•««•»••• 2 3 P L (R ), and the operator A by P AP . Of coarse the gravai state of o 2 o o the system belongs to f L (/?"). Therefore it is safficiest to know the Straightforward coapntations show that kernel corresponding to the operator (11 (*)2 P e " P - e " P «£>'»-4 r dr* dr* dr o o o One can obtain such a kernel integrating the expression «ap I - **~3r This "error" aaat he with T • V (saa Ea.(U)). Since we are in 1 Peff 24 a2 terescad ia the state a of the systaa, wa take the expectation (where 6 " „ ~g> °**T cn* angles between the vectors a and y. Mara g{{ value of hath a precisely, one can average over the Bear measure of the rotatioa grana. ia the atate a ; aa obtain the condition The result is: o cu) (J )2 < *_.!• (i-t r - r<*>- ( 1 )2 | * > « i2E < *,* > 2 (10) K(x,y) - < x.PAPv >- \- Crjrff) -L " - • la ardar ta abtain a estiaate of the L.I.S. of I*.(14) it is pos -ar where, of course, x • |xj and y • I yi , sible to aamrnai—ra a aith a faactiaa of the farà r e with a* ^. Oar calculation is parforaai according to the facaala (f) where ids» her» nel ia given by (10). Siacc • ia finita the rasale cannot ha exact. Ha lb atfaciala, aaa caa alaaya a • 2* aafficiaatly large ia each a disci'ss now briefly the Magnitude of tat error. way «let (1*) ia netieffed. , aa aa anali aaa, • ia ••••ill' by fallowing ref. [5] a* have, osiag the iahsr aaeaserif fonala: /*&tjH.i>,:- rJ«»i. '•r.r'M'0~',Ì^.Ì'é*Ì r. ?,,**• W'i"f .%*.'• «-» I- 11 3. THE NUMERICAL PROCEDURE The first problem faced is the choice of the integration interval [o,LJ. which must contain the region where the radial wave-function is appre ciably different from zero. We solve the radial Schroedinger equation for a zero energy virtual state: (15) (xy(x))" • \<x)y(x) - 0 with initial conditions y(0) - 0, y'(0) » 1 for the solution y. If there are many bound states a good estimate of the range of the wave function is given by the last zero x of y(x), since the wave-function falls very rapidly to zero short after this point; if these zeroes are not found, we use the effective range theory assuming that the range of the wave-function is of the order of the scattering length a (see e.g. [9], p.1088). The integration interval [O,L] has been chosen as being twice the pre- ceeding estimate. A guess for the number of bound states is given by (see e.g. [io] p.89) (16) ^ f /- MM dx •m CD rounded to the nearest integer. The upper bound M for the integration of equation (15) and for the eva luation of the integral (16) must be chosen in such • way that for x > M, V (x) » 0. r 1.0 «lItt ZIA— — m torn si iu 11.25 H 14 116 12 13 The number N of base points which decompose the integration interval a way that both inequalities (19 and (15) are roughly satisfied. Hence, must be gre/.t enough so that the halt-width /B .. of gaussian (10) con in the case m • 8, we have tains about six points, making the numerical integration sufficiently accurate; therefore (20) - —*£! (17) '6ef f > 6 L/N where » • — .