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arXiv:1111.4370 · Physical Review A

Variational calculation of 4 He tetramer ground and excited states using a realistic pair potential

Emiko Hiyama, M. Kamimura

Published Feb 2, 2012• 58 citations
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Abstract

We calculated the ${}^{4}$He trimer and tetramer ground and excited states with the LM2M2 potential using our Gaussian expansion method for ab initio variational calculations of few-body systems. The method has been extensively used for a variety of three-, four-, and five-body systems in nuclear physics and exotic atomic and molecular physics. The trimer (tetramer) wave function is expanded in terms of symmetric three- (four-) body Gaussian basis functions, ranging from very compact to very diffuse, without assumption of any pair correlation function. The calculated results for the trimer ground and excited states are in excellent agreement with values reported in the literature. The binding energies of the tetramer ground and excited states are obtained as 558.98 and 127.33 mK (0.93 mK below the trimer ground state), respectively. We found that precisely the same shape of the short-range correlation (${r}_{ij}\ensuremath{\lesssim}4$ \AA{}) in the dimer appears in the ground and excited states of the trimer and tetramer. The overlap function between the trimer excited state and the dimer ground state and that between the tetramer excited state and the trimer ground state are almost proportional to the dimer wave function in the asymptotic region (up to $\ensuremath{\sim}$1000 \AA{}). Also, the pair correlation functions of trimer and tetramer excited states are almost proportional to the squared dimer wave function. We then propose a model which predicts the binding energy of the first excited state of ${}^{4}$He${}_{N}$ ($N\ensuremath{\ge}3$) measured from the ${}^{4}$He${}_{N\ensuremath{-}1}$ ground state to be nearly $\frac{N}{2(N\ensuremath{-}1)}{B}_{2}$ where ${B}_{2}$ is the dimer binding energy.

DOI
10.1103/physreva.85.022502

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Linear correlations between 4 He trimer and tetramer energies calculated with various realistic 4 He potentials

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In a previous work [Phys. Rev. A 85, 022502 (2012)] we calculated, with the use of the Gaussian expansion method for few-body systems, the energy levels and spatial structures of the ${}^{4}$He trimer and tetramer ground and excited states using the LM2M2 potential, which has a very strong short-range repulsion. In this work, we calculate the same quantities using the currently most accurate ${}^{4}$He-${}^{4}$He potential [Przybytek et al., Phys. Rev. Lett. 104, 183003 (2010)] that includes the adiabatic, relativistic, QED, and residual retardation corrections. Contributions of the corrections to the tetramer ground-(excited-) state energy $\ensuremath{-}573.90\phantom{\rule{0.16em}{0ex}}(\ensuremath{-}132.70)$ mK are respectively $\ensuremath{-}4.13\phantom{\rule{0.16em}{0ex}}(\ensuremath{-}1.52)$ mK, $+9.37\phantom{\rule{0.16em}{0ex}}(+3.48)$ mK, $\ensuremath{-}1.20\phantom{\rule{0.16em}{0ex}}(\ensuremath{-}0.46)$ mK, and $+0.16\phantom{\rule{0.16em}{0ex}}(+0.07)$ mK. Further including other realistic ${}^{4}$He potentials, we calculated the binding energies of the trimer and tetramer ground and excited states, ${B}_{3}^{(0)},\phantom{\rule{0.16em}{0ex}}{B}_{3}^{(1)},\phantom{\rule{0.16em}{0ex}}{B}_{4}^{(0)}$, and ${B}_{4}^{(1)}$, respectively. We found that the four kinds of the binding energies for the different potentials exhibit perfect linear correlations between any two of them over the range of binding energies relevant for ${}^{4}$He atoms (namely, six types of the generalized Tjon lines are observed). The dimerlike-pair model for ${}^{4}$He clusters, proposed in the previous work, predicts a simple interaction-independent relation $\frac{{B}_{4}^{(1)}}{{B}_{2}}=\frac{{B}_{3}^{(0)}}{{B}_{2}}+\frac{2}{3}$, which precisely explains the correlation between the tetramer excited-state energy and the trimer ground-state energy, with ${B}_{2}$ being the dimer binding energy.

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The ground-state properties of ${}^{3}\mathrm{He}$ and ${}^{4}\mathrm{He}$ trimers and tetramers in infinite and restricted two-dimensional and quasi-two-dimensional (2D) space are studied. Using Monte Carlo calculation in two stages successively, simple variational Monte Carlo and diffusion Monte Carlo, we find that all trimers (except one of ${}^{3}\mathrm{He}$ with spin 3/2) and tetramers are bound. In infinite 2D space the binding energy of ${}^{4}\mathrm{He}$ trimer is $\ensuremath{-}183(1) \mathrm{mK}$ and of tetramer $\ensuremath{-}435(1) \mathrm{mK}.$ In the same environment for ${}^{3}\mathrm{He},$ using Jastrow-Feenberg-Bruch wave functions trimer (spin 1/2) is bound with $\ensuremath{-}0.013(1) \mathrm{mK}$ and tetramer with $\ensuremath{-}0.021(1) \mathrm{mK}.$ Employing in the same procedure ``dimerlike'' wave functions for ${}^{3}\mathrm{He}$ molecules in infinite 2D space it is discovered that trimer prefers the structure of one dimer and one separate particle while a composition of two separate dimers is preferable for tetramer. In this case binding energies are $\ensuremath{-}0.020(1) \mathrm{mK}$ for trimer and $\ensuremath{-}0.040(1) \mathrm{mK}$ for tetramer. The binding energies of mixed molecules in infinite 2D space are $\ensuremath{-}74.3(4)$ mK ${(}^{3}\mathrm{He}{\ensuremath{-}}^{4}{\mathrm{He}}_{2});$ $\ensuremath{-}14(1)$ mK ${(}^{3}{\mathrm{He}}_{2}{\ensuremath{-}}^{4}\mathrm{He});$ $\ensuremath{-}254(4)$ mK ${(}^{3}\mathrm{He}{\ensuremath{-}}^{4}{\mathrm{He}}_{3});$ $\ensuremath{-}118(2)$ mK ${(}^{3}{\mathrm{He}}_{2}{\ensuremath{-}}^{4}{\mathrm{He}}_{2});$ $\ensuremath{-}11(1)$ mK ${(}^{3}{\mathrm{He}}_{3}{\ensuremath{-}}^{4}\mathrm{He}).$ In holding potentials with well-adjusted parameters there is a drastic increase of binding for trimer and tetramer in both sorts of helium atoms.

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Four-body system of ${}^4\mathrm{He}$ atoms: Dimer-dimer scattering

Deltuva, A.

The strong short-range repulsion, characteristic to realistic interatomic potentials, complicates the description of weakly-bound few-body systems such as those of \He atoms. The present work proposes an approach for solving this problem and applies it to a realistic system of four ${}^4\mathrm{He}$ atoms. The potential is gradually softened such that rigorous four-body equations for bound and scattering tates can be accurately solved in the momentum-space framework, and the results are extrapolated back to the limit of the original potential. Linear correlations between three- and four body quantities are observed, and the accuracy of the procedure is improved by extrapolating in one of the three-body quantities. Results for the ${}^4\mathrm{He}$ tetramer ground and excited state binding energies and atom-trimer scattering agree well with at least some of earlier determinations and shed light on the existing disagreements. An additional case of the Phillips correlation line is established for the dimer-dimer scattering length. The trimer production rate via the ultracold two-dimer collisions is estimated, it exhibits significant finite-range effects despite the weak binding of the dimer.

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Heavy rare-gas trimers and tetramers: Testing ground for few-body techniques in chemical physics

T. K. Lim, K E Duffy, S. Nakaichi +2 more

The ground-state energies of systems of three and four identical heavy rare-gas atoms, treated as spinless bosons and assumed to interact via pairwise Morse potentials, are calculated using five different methods. Self-bound trimers and tetramers are found in every case with upper and lower bound formulas yielding energies which are extremely close. For these near-classical and massive systems, the Faddeev–UPE method is decidedly poor. On the other hand, the simple generalization of Bruch–Sawada’s upper bound is particularly effective. The plight of Faddeev–UPE here implies that great caution must be exercised in using the unitary pole expansion in chemical physics. ATMS is excellent and appears the method of choice for bound-state problems.

The Journal of Chemical Physics•May 15, 1979•8 citations
We calculated the 4{}^{4}4He trimer and tetramer ground and excited states with the LM2M2 potential using our Gaussian expansion method for ab initio variational calculations of few-body systems. The method has been extensively used for a variety of three-, four-, and five-body systems in nuclear physics and exotic atomic and molecular physics. The trimer (tetramer) wave function is expanded in terms of symmetric three- (four-) body Gaussian basis functions, ranging from very compact to very diffuse, without assumption of any pair correlation function. The calculated results for the trimer ground and excited states are in excellent agreement with values reported in the literature. The binding energies of the tetramer ground and excited states are obtained as 558.98 and 127.33 mK (0.93 mK below the trimer ground state), respectively. We found that precisely the same shape of the short-range correlation (rij\ensuremath≲4{r}_{ij}\ensuremath{\lesssim}4rij​\ensuremath≲4 \AA{}) in the dimer appears in the ground and excited states of the trimer and tetramer. The overlap function between the trimer excited state and the dimer ground state and that between the tetramer excited state and the trimer ground state are almost proportional to the dimer wave function in the asymptotic region (up to \ensuremath∼\ensuremath{\sim}\ensuremath∼1000 \AA{}). Also, the pair correlation functions of trimer and tetramer excited states are almost proportional to the squared dimer wave function. We then propose a model which predicts the binding energy of the first excited state of 4{}^{4}4HeN{}_{N}N​ (N\ensuremath≥3N\ensuremath{\ge}3N\ensuremath≥3) measured from the 4{}^{4}4HeN\ensuremath−1{}_{N\ensuremath{-}1}N\ensuremath−1​ ground state to be nearly N2(N\ensuremath−1)B2\frac{N}{2(N\ensuremath{-}1)}{B}_{2}2(N\ensuremath−1)N​B2​ where B2{B}_{2}B2​ is the dimer binding energy.
In a previous work [Phys. Rev. A 85, 022502 (2012)] we calculated, with the use of the Gaussian expansion method for few-body systems, the energy levels and spatial structures of the 4{}^{4}4He trimer and tetramer ground and excited states using the LM2M2 potential, which has a very strong short-range repulsion. In this work, we calculate the same quantities using the currently most accurate 4{}^{4}4He-4{}^{4}4He potential [Przybytek et al., Phys. Rev. Lett. 104, 183003 (2010)] that includes the adiabatic, relativistic, QED, and residual retardation corrections. Contributions of the corrections to the tetramer ground-(excited-) state energy $\ensuremath{-}573.90\phantom{\rule{0.16em}{0ex}}(\ensuremath{-}132.70)$ mK are respectively $\ensuremath{-}4.13\phantom{\rule{0.16em}{0ex}}(\ensuremath{-}1.52)$ mK, +9.37(+3.48)+9.37\phantom{\rule{0.16em}{0ex}}(+3.48)+9.37(+3.48) mK, $\ensuremath{-}1.20\phantom{\rule{0.16em}{0ex}}(\ensuremath{-}0.46)$ mK, and +0.16(+0.07)+0.16\phantom{\rule{0.16em}{0ex}}(+0.07)+0.16(+0.07) mK. Further including other realistic 4{}^{4}4He potentials, we calculated the binding energies of the trimer and tetramer ground and excited states, B3(0),B3(1),B4(0){B}_{3}^{(0)},\phantom{\rule{0.16em}{0ex}}{B}_{3}^{(1)},\phantom{\rule{0.16em}{0ex}}{B}_{4}^{(0)}B3(0)​,B3(1)​,B4(0)​, and B4(1){B}_{4}^{(1)}B4(1)​, respectively. We found that the four kinds of the binding energies for the different potentials exhibit perfect linear correlations between any two of them over the range of binding energies relevant for 4{}^{4}4He atoms (namely, six types of the generalized Tjon lines are observed). The dimerlike-pair model for 4{}^{4}4He clusters, proposed in the previous work, predicts a simple interaction-independent relation B4(1)B2=B3(0)B2+23\frac{{B}_{4}^{(1)}}{{B}_{2}}=\frac{{B}_{3}^{(0)}}{{B}_{2}}+\frac{2}{3}B2​B4(1)​​=B2​B3(0)​​+32​, which precisely explains the correlation between the tetramer excited-state energy and the trimer ground-state energy, with B2{B}_{2}B2​ being the dimer binding energy.
The ground-state properties of 3He{}^{3}\mathrm{He}3He and 4He{}^{4}\mathrm{He}4He trimers and tetramers in infinite and restricted two-dimensional and quasi-two-dimensional (2D) space are studied. Using Monte Carlo calculation in two stages successively, simple variational Monte Carlo and diffusion Monte Carlo, we find that all trimers (except one of 3He{}^{3}\mathrm{He}3He with spin 3/2) and tetramers are bound. In infinite 2D space the binding energy of 4He{}^{4}\mathrm{He}4He trimer is $\ensuremath{-}183(1) \mathrm{mK}$ and of tetramer $\ensuremath{-}435(1) \mathrm{mK}.$ In the same environment for 3He,{}^{3}\mathrm{He},3He, using Jastrow-Feenberg-Bruch wave functions trimer (spin 1/2) is bound with $\ensuremath{-}0.013(1) \mathrm{mK}$ and tetramer with $\ensuremath{-}0.021(1) \mathrm{mK}.$ Employing in the same procedure ``dimerlike'' wave functions for 3He{}^{3}\mathrm{He}3He molecules in infinite 2D space it is discovered that trimer prefers the structure of one dimer and one separate particle while a composition of two separate dimers is preferable for tetramer. In this case binding energies are $\ensuremath{-}0.020(1) \mathrm{mK}$ for trimer and $\ensuremath{-}0.040(1) \mathrm{mK}$ for tetramer. The binding energies of mixed molecules in infinite 2D space are $\ensuremath{-}74.3(4)$ mK ${(}^{3}\mathrm{He}{\ensuremath{-}}^{4}{\mathrm{He}}_{2});$ $\ensuremath{-}14(1)$ mK ${(}^{3}{\mathrm{He}}_{2}{\ensuremath{-}}^{4}\mathrm{He});$ $\ensuremath{-}254(4)$ mK ${(}^{3}\mathrm{He}{\ensuremath{-}}^{4}{\mathrm{He}}_{3});$ $\ensuremath{-}118(2)$ mK ${(}^{3}{\mathrm{He}}_{2}{\ensuremath{-}}^{4}{\mathrm{He}}_{2});$ $\ensuremath{-}11(1)$ mK ${(}^{3}{\mathrm{He}}_{3}{\ensuremath{-}}^{4}\mathrm{He}).$ In holding potentials with well-adjusted parameters there is a drastic increase of binding for trimer and tetramer in both sorts of helium atoms.
Four-body systems are studied using an effective-field theory with two- and three-body contact interactions. A method to systematically address deep trimers (three-body bound states that are more tightly bound than four-body bound or resonant states) in four-body calculations is developed using a diagrammatic approach. Previous calculations were limited by the existence of deep trimers, which this work overcomes. For cold 4He^{4}\mathrm{He}4He atoms, binding energies of 526.1(5) and 128.517(1) mK are obtained at leading order for the tetramer ground and excited states, respectively, where errors come from the truncation of three-body partial waves. Tetramer binding energies and decay widths are also computed approaching the unitary limit. In the unitary limit, there are two tetramers associated with each trimer of binding energy B3(0){B}_{3}^{(0)}B3(0)​. The binding energy and decay width for the associated tetramer ground state are E4(0)=4.60(1)B3(0){E}_{4}^{(0)}=4.60(1){B}_{3}^{(0)}E4(0)​=4.60(1)B3(0)​ and ${\mathrm{\ensuremath{\Gamma}}}_{4}^{(0)}/2=0.0160(1){B}_{3}^{(0)}$, respectively, and for the associated tetramer excited state, E4(1)=1.0022(3)B3(0){E}_{4}^{(1)}=1.0022(3){B}_{3}^{(0)}E4(1)​=1.0022(3)B3(0)​ and ${\mathrm{\ensuremath{\Gamma}}}_{4}^{(1)}/2=2.57(2)\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}4}{B}_{3}^{(0)}$, respectively. This calculation is a gateway to higher-order and/or more-body calculations in nuclear and atomic systems.
Small Clusters of 4^44He Atoms in Finite-Cutoff Effective Field Theory
Small clusters of 4^44He atoms are benchmark systems for universal few-body physics near the unitary limit. We study these systems using a finite-cutoff effective field theory calibrated to low-energy observables from the realistic LM2M2 potential. The chosen two-body cutoff reproduces both the atom--atom scattering length and effective range, while a regulated three-body interaction is adjusted to the trimer and tetramer ground-state energies. We distinguish total binding energies from the one-atom separation energies SA∗=BA∗−BA−1S_A^*=B_A^*-B_{A-1}SA∗​=BA∗​−BA−1​ of the shallow excited states. Ground-state energies through A=8A=8A=8 are reproduced at the few-percent level, but threshold-sensitive observables are less accurate. In particular, the calculated tetramer separation energy is S4∗=2.85S_4^*=2.85S4∗​=2.85~mK, compared with 0.920.920.92--0.960.960.96~mK in converged LM2M2 calculations, and the atom--trimer scattering length differs substantially from modern LM2M2 benchmarks. For A≥5A\ge5A≥5, the available excited-state benchmarks are sparse and strongly method dependent. Comparison with another soft-core interaction suggests that the discrepancies primarily reflect short-distance physics and higher-order operators omitted from the finite-cutoff Hamiltonian rather than numerical convergence of the stochastic variational calculation. Finite-cutoff EFT therefore provides an efficient description of ground-state systematics, whereas shallow excited states and atom--cluster scattering require a controlled higher-order and cutoff-dependence analysis.
Four-body system of 4He{}^4\mathrm{He}4He atoms: Dimer-dimer scattering
The strong short-range repulsion, characteristic to realistic interatomic potentials, complicates the description of weakly-bound few-body systems such as those of \He atoms. The present work proposes an approach for solving this problem and applies it to a realistic system of four 4He{}^4\mathrm{He}4He atoms. The potential is gradually softened such that rigorous four-body equations for bound and scattering tates can be accurately solved in the momentum-space framework, and the results are extrapolated back to the limit of the original potential. Linear correlations between three- and four body quantities are observed, and the accuracy of the procedure is improved by extrapolating in one of the three-body quantities. Results for the 4He{}^4\mathrm{He}4He tetramer ground and excited state binding energies and atom-trimer scattering agree well with at least some of earlier determinations and shed light on the existing disagreements. An additional case of the Phillips correlation line is established for the dimer-dimer scattering length. The trimer production rate via the ultracold two-dimer collisions is estimated, it exhibits significant finite-range effects despite the weak binding of the dimer.
The ground-state energies of systems of three and four identical heavy rare-gas atoms, treated as spinless bosons and assumed to interact via pairwise Morse potentials, are calculated using five different methods. Self-bound trimers and tetramers are found in every case with upper and lower bound formulas yielding energies which are extremely close. For these near-classical and massive systems, the Faddeev–UPE method is decidedly poor. On the other hand, the simple generalization of Bruch–Sawada’s upper bound is particularly effective. The plight of Faddeev–UPE here implies that great caution must be exercised in using the unitary pole expansion in chemical physics. ATMS is excellent and appears the method of choice for bound-state problems.