# Particle-Number Reprojection in the Shell Model Monte Carlo Method: Application to Nuclear Level Densities

## Abstract

We introduce a particle-number reprojection method in the shell model Monte Carlo that enables the calculation of observables for a series of nuclei using a Monte Carlo sampling for a single nucleus. The method is used to calculate nuclear level densities in the complete $`(pf+g_{9/2})`$-shell using a good-sign Hamiltonian. Level densities of odd-$`A`$ and odd-odd nuclei are reliably extracted despite an additional sign problem. Both the mass and the $`T_z`$ dependence of the experimental level densities are well described without any adjustable parameters. The single-particle level density parameter is found to vary smoothly with mass. The odd-even staggering observed in the calculated backshift parameter follows the experimental data more closely than do empirical formulae.

The interacting shell model has successfully described a variety of nuclear properties. However, the size of the model space increases rapidly with the number of valence nucleons and/or orbits, and exact diagonalization of the nuclear Hamiltonian in a full major shell is limited to nuclei with $`A50`$ . The development of quantum Monte Carlo methods for the nuclear shell model allowed realistic calculations of finite- and zero-temperature observables in model spaces that are much larger than those treated by conventional diagonalization techniques .

The Monte Carlo method was successfully adapted to the microscopic calculations of nuclear level densities . Accurate level densities are needed for estimating nuclear reaction rates, e.g., neutron and proton capture rates. The nucleosynthesis of many of the heavy elements proceeds by radiative capture of neutrons ($`s`$ and $`r`$ processes) or protons ($`rp`$ process) in competition with beta decay . Theoretical approaches to level densities are often based on the Fermi gas model, i.e., the Bethe formula , which describes the many-particle level density in terms of the single-particle level density parameter $`a`$. Shell corrections and two-body correlations are taken into account empirically by defining a fictitious ground state energy. In the backshifted Bethe formula (BBF) the ground state energy is shifted by an amount $`\mathrm{\Delta }`$. This formula describes well the experimental level densities of many nuclei if both $`a`$ and $`\mathrm{\Delta }`$ are fitted for each individual nucleus . While these parameters have been discussed in terms of their global systematics, it is difficult to predict their values for particular nuclei.

The nuclear shell model offers an attractive framework to calculate level densities, but the model space required to calculate level densities at excitation energies in the neutron resonance regime is usually too large for conventional diagonalization methods. We have recently developed a method  to calculate exact level densities using the shell model Monte Carlo (SMMC) approach, and applied it to calculate the level densities of even-even nuclei from iron to germanium . Fermionic Monte Carlo methods are usually hampered by the so-called sign problem, which causes a breakdown of the method at low temperatures. A practical solution in the nuclear case was developed in Ref.  but the associated extrapolation errors are too large for reliable calculations of level densities. In Ref.  the sign problem was overcome by constructing a good-sign interaction in the $`(pf+g_{9/2})`$-shell that includes correctly the dominating collective components of realistic effective interactions . The SMMC level densities are well-fitted by the BBF, and both $`a`$ and $`\mathrm{\Delta }`$ can be extracted from the microscopic calculations.

The SMMC approach is computationally intensive. In particular, the SMMC level densities require calculations of the thermal energy at all temperatures. The weight function used in the random walk is temperature dependent, and a new Monte Carlo sampling is required at each temperature. Since this procedure has to be repeated for each nucleus, the calculations are time-consuming. In this paper we describe a particle-reprojection method that allows us to calculate observables for a series of nuclei using Monte Carlo sampling for one nucleus only. The random walk is done with a weight function proportional to the partition function of a given even-even nucleus (which is positive definite for a good-sign interaction), and the thermal observables are then calculated for several nuclei by reprojection on different particle numbers (both even and odd). This method allows significantly more economical calculations of level densities. We apply the method in the full $`(pf+g_{9/2})`$-shell to study the systematics of $`a`$ and $`\mathrm{\Delta }`$ for even-even, odd-$`A`$ and odd-odd manganese, iron and cobalt nuclei. A direct comparison with both experimental data and empirical formulae is presented. The agreement with the data is remarkably good with no adjustable parameters in the microscopic calculations. Furthermore, we find that the SMMC values follow the data more closely than do the empirical values.

The Monte Carlo method is based on the Hubbard-Stratonovich representation of the imaginary-time propagator, $`e^{\beta H}=D[\sigma ]G(\sigma )U_\sigma `$, where $`G(\sigma )`$ is a Gaussian weight and $`U_\sigma `$ is the propagator of non-interacting nucleons moving in fluctuating auxiliary fields $`\sigma `$ which depend on imaginary time. The canonical thermal expectation value of an observable $`O`$ is given by $`O_𝒜=D[\sigma ]G(\sigma )\mathrm{Tr}_𝒜(OU_\sigma )/D[\sigma ]G(\sigma )\mathrm{Tr}_𝒜U_\sigma `$, where $`\mathrm{Tr}_𝒜`$ denotes a trace in the subspace of a fixed number of particles $`𝒜`$. In actual calculations we project on both neutron number $`N`$ and proton number $`Z`$, and in the following $`𝒜`$ will denote $`(N,Z)`$. We rewrite

$$O_𝒜=\mathrm{Tr}_𝒜(OU_\sigma )/\mathrm{Tr}_𝒜U_\sigma _W,$$
(1)   
where we have introduced the notation

$$X_\sigma _W\frac{D[\sigma ]W(\sigma )X_\sigma }{D[\sigma ]W(\sigma )},$$
(2)   
and $`W(\sigma )G(\sigma )\mathrm{Tr}_𝒜U_\sigma `$. For an even number of particles with a good-sign interaction, $`W(\sigma )`$ is positive definite. In the Monte Carlo method we choose $`M`$ samples (each denoted by $`\sigma _k`$) according to the weight function $`W(\sigma )`$, and estimate $`X_\sigma _W_kX_{\sigma _k}/M`$.

We assume that the Monte Carlo sampling is done for a nucleus with particle number $`𝒜`$, and consider the ratio $`Z_𝒜^{}/Z_𝒜`$ between the partition function of a nucleus with $`𝒜^{}`$ particles and the partition function of the original nucleus. In the notation of Eq. (2)

$`{\displaystyle \frac{Z_𝒜^{}(\beta )}{Z_𝒜(\beta )}}{\displaystyle \frac{\mathrm{Tr}_𝒜^{}e^{\beta H}}{\mathrm{Tr}_𝒜e^{\beta H}}}={\displaystyle \frac{\mathrm{Tr}_𝒜^{}U_\sigma }{\mathrm{Tr}_𝒜U_\sigma }}_W.`$ (3)   
Similarly, the expectation value of an observable $`O`$ for the nucleus with $`𝒜^{}`$ particles can be calculated from

$$O_𝒜^{}=\frac{\left(\frac{\mathrm{Tr}_𝒜^{}OU_\sigma }{\mathrm{Tr}_𝒜^{}U_\sigma }\right)\left(\frac{\mathrm{Tr}_𝒜^{}U_\sigma }{\mathrm{Tr}_𝒜U_\sigma }\right)_W}{\frac{\mathrm{Tr}_𝒜^{}U_\sigma }{\mathrm{Tr}_𝒜U_\sigma }_W}.$$
(4)   
The Monte Carlo walk is carried out by projection on a fixed $`𝒜`$, and Eqs. (3) and (4) are then used to calculate the partition functions and observables for a family of nuclei with $`𝒜^{}𝒜`$.

We applied the method to nuclei in the $`(pf+g_{9/2})`$-shell, using the Hamiltonian of Ref. . The single-particle energies are computed in a central Woods-Saxon potential $`V(r)`$ plus spin-orbit interaction, while the two-body interaction includes a monopole isovector pairing of strength $`g_0`$ plus a separable surface-peaked interaction  $`v(𝒓,𝒓^{})=\chi (dV/dr)(dV/dr^{})\delta (\widehat{𝒓}\widehat{𝒓}^{})`$. The surface-peaked interaction is expanded into multipoles and only the quadrupole, octupole and hexadecupole terms are kept. The strength $`\chi `$ is determined self-consistently and renormalized. The strength of the pairing interaction $`g_00.2`$ is determined from experimental odd-even mass differences. Both the pairing and the surface-peaked interactions are attractive and lead to a good-sign Hamiltonian. A repulsive isospin-dependent interaction leads to a sign problem, and was included perturbatively in recent level density calculations in $`sd`$-shell  and $`pf`$-shell nuclei.

In the particle-reprojection method described above we have assumed that the Hamiltonian $`H`$ is independent of $`𝒜`$. Suitable corrections should be made if some of the Hamiltonian parameters vary with $`𝒜`$. Since $`\chi `$ depends only weakly on the mass number $`A`$ ($`A^{1/3}`$), and the pairing strength $`g_0`$ is constant through the shell, the largest variation is that of the single-particle energies of the orbit $`a`$, $`ϵ_a(𝒜)`$. To correct this variation we approximate the thermal energy of $`𝒜^{}(N^{},Z^{})`$ particles by

$$E_𝒜^{}(\beta )\underset{a}{}[ϵ_a(𝒜^{})ϵ_a(𝒜)]n_a_𝒜^{}+H_𝒜^{}$$
(5)   
where $`H`$ is the Hamiltonian for a nucleus with $`𝒜`$ particles. In calculating the energy for $`𝒜^{}`$ particles from (5), we used in the propagator ($`e^{\beta H}`$) the Hamiltonian $`H`$ for nucleus $`𝒜`$ rather than $`𝒜^{}`$. To minimize the error we reproject on nuclei with $`N^{}Z^{}`$ values close to $`NZ`$ (the Woods-Saxon potential depends on $`NZ`$). In the applications below we have checked that the resulting error in the level density is negligible.

We used the reprojection method to calculate the thermal energies versus $`\beta `$ for <sup>50-56</sup>Mn, <sup>52-58</sup>Fe, and <sup>54-60</sup>Co including odd-$`A`$ and odd-odd nuclei. We sampled according to the even-even nucleus <sup>56</sup>Fe and reprojected onto <sup>53-56</sup>Mn, <sup>54-58</sup>Fe, and <sup>54-60</sup>Co, while the nuclei <sup>50-52</sup>Mn and <sup>52,53</sup>Fe are reprojected from Monte Carlo sampling of the odd-odd $`N=Z`$ nucleus <sup>54</sup>Co. The calculations are done for values of $`\beta `$ between $`\beta =0`$ and 1 MeV<sup>-1</sup> in steps of $`\mathrm{\Delta }\beta =1/16`$, and between 1 and 2.5 in steps of $`\mathrm{\Delta }\beta =1/8`$. At each $`\beta `$ we used about 4000 independent samples. Reprojected energy calculations typically have larger statistical errors at larger values of $`\beta `$. Therefore we also performed direct Monte Carlo runs (without reprojection) for the above nuclei at several values of $`\beta `$ between $`1.75`$ and $`3.0`$ MeV<sup>-1</sup>. For odd-$`A`$ and odd-odd nuclei, a typical statistical error for the energy at $`\beta 2.5`$ is $`0.5`$ MeV, while for $`\beta 3`$ the error is too large for the data to be useful. This is just another manifestation of the sign problem for nuclei with an odd number of protons and/or neutrons. Fortunately, because of the high degeneracy in the vicinity of the ground state of these nuclei, the thermal energy is already close to its asymptotic value.

Fig. 4 shows the calculated SMMC thermal energies versus $`\beta `$ for a series of cobalt isotopes. The effect of pairing on the thermal energies at low temperatures (i.e. large $`\beta `$) is clearly seen in their uneven spacings. The inset of Fig. 4 shows the SMMC thermal energies (triangles with error bars) for <sup>60</sup>Co for the large values of $`\beta `$ only.

In calculating the level density versus excitation energy, it is important to get accurate values of the ground state energy. In Ref.  we used, for even-even nuclei, a two-state model ($`0^+`$ and $`2^+`$) to obtain a two-parameter fit to the thermal energy and $`𝑱^2`$. For odd-$`A`$ and odd-odd nuclei this method is not useful since in general we do not know the spin of the ground state and first excited state. Moreover, these nuclei do not have a gap and often more than two levels contribute to the thermal energy at the lowest temperatures for which Monte Carlo calculations are still possible. We estimate the ground state energy of these nuclei by taking an average of the large-$`\beta `$ SMMC values for the thermal energy. The diamonds in the inset of Fig. 4 are such average values for <sup>60</sup>Co. We estimate the ground state energy of the odd-$`A`$ and odd-odd nuclei to be reliable to about $`0.3`$ MeV.

To calculate the level density we first find the partition function $`Z_𝒜^{}`$ by integrating the relation $`\mathrm{ln}Z_𝒜^{}/\beta =E_𝒜^{}`$. The level density is then given by

$`\rho _𝒜^{}=(2\pi \beta ^2C_𝒜^{})^{1/2}e^{S_𝒜^{}},`$ (6)   
in terms of the canonical entropy $`S_𝒜^{}=\beta E_𝒜^{}+\mathrm{ln}Z_𝒜^{}`$ and the heat capacity $`C_𝒜^{}=\beta ^2dE_𝒜^{}/d\beta `$.

The level densities for the cobalt isotopes of Fig. 4 are shown in Fig. 4 as a function of excitation energy. These total level densities are fitted to

$`\rho (E_x)g{\displaystyle \frac{\sqrt{\pi }}{24}}a^{\frac{1}{4}}(E_x\mathrm{\Delta }+t)^{\frac{5}{4}}e^{2\sqrt{a(E_x\mathrm{\Delta })}},`$ (7)   
where $`t`$ is a thermodynamic temperature defined by $`E_x\mathrm{\Delta }=at^2t`$ and $`g=2`$. Eq. (7) is a modified version of the BBF derived by Lang and Le Couteur . It differs from the usual BBF by the additional “temperature” term $`t`$ in the pre-exponential factor, and provides a better fit to the calculated level density at lower excitation energies. The solid lines in Fig. 4 are the BBF level densities (7) fitted to the SMMC level densities in the range $`E_x<20`$ MeV. In general we obtain a good fit down to energies of $`1`$ MeV or smaller. The inset shows the low energy fit for <sup>55</sup>Co. The dashed line is a fit to the BBF without $`t`$; this approximation starts to diverge around $`2`$ MeV due to the singularity of the pre-exponential factor $`(E_x\mathrm{\Delta })^{5/4}`$. Notice that the level density for an odd-odd cobalt (e.g., <sup>54</sup>Co) is higher than the level density of the subsequent odd-even cobalt (e.g., <sup>55</sup>Co) even though the latter has a larger mass. This is due to reduced pairing correlations in the odd-odd nucleus that lead to a smaller backshift $`\mathrm{\Delta }`$.

We extracted the level density parameters $`a`$ and $`\mathrm{\Delta }`$ for the above nuclei by fitting Eq. (7) to the SMMC level densities. The results for $`a`$ and $`\mathrm{\Delta }`$ versus mass number $`A`$ are shown in Fig. 4. The Monte Carlo results (solid squares) are compared with the experimental data (X’s) quoted in Refs.  and . The solid lines describe the results of the empirical formulae of Refs. . The calculated values of $`a`$ depend smoothly on the mass, unlike some of the empirical results, and in the case of the cobalt isotopes follow the data more closely. The staggering seen in the behavior of $`\mathrm{\Delta }`$ versus $`A`$ is a result of pairing effects. In the empirical formulae, $`\mathrm{\Delta }0`$ for odd-even nuclei, is positive for even-even nuclei and is negative for odd-odd nuclei. We see that the present values of $`\mathrm{\Delta }`$ follow rather closely the experimental values, and are in general in better agreement than the empirical values. The lower values of $`a`$ (relative to the experimental values) for the odd-odd manganese nuclei are compensated by corresponding lower values of $`\mathrm{\Delta }`$, and thus do not cause significant discrepancies in the level densities for $`E_x10`$ MeV.

To demonstrate how the Monte Carlo results improve over the empirical formulae we show in Fig. 4 the calculated level densities of three $`A=55`$ nuclei (Mn, Fe and Co). According to the empirical formula, $`\mathrm{\Delta }0`$ for odd-A nuclei, and the values of $`a`$ are similar (since $`A`$ is the same). The empirical formulae therefore predict similar level densities for these nuclei. However the SMMC level densities of these three nuclei are seen to be quite different from each other. Indeed we find that $`\mathrm{\Delta }`$ is positive for <sup>55</sup>Co, close to zero for <sup>55</sup>Fe and negative for <sup>55</sup>Mn. The experimental level densities (dashed lines) are in good agreement with the Monte Carlo calculations, suggesting a $`T_z(NZ)/2`$ dependence of the level density, which is usually ignored in empirical formulae but is clearly observed in our microsocpic calculations.

In conclusion, we have described a particle-reprojection method in the SMMC that enables the calculation of thermal properties for a series of nuclei using Monte Carlo sampling for a single nucleus. We applied the method to the calculation of level densities.

This work was supported in part by the Department of Energy grant No. DE-FG-0291-ER-40608, and by the Ministry of Education, Science, Sports and Culture of Japan (grants 08044056 and 11740137). Computational cycles were provided by the Cornell Theory Center, the San Diego Supercomputer Center and the NERSC high performance computing facility at LBL.