Three-body forces and4He

Some two-pion exchange three-body forces are examined as effective two-body potentials in the framework of exp(S) many-body theory. Each effective potential is added to the Reid soft core potential and a fully self-consistent calculation carried out. The most reasonable three-body forces give remarkably good agreement with experiment.     

固氪物态方程的关联量子化学计算

运用多体展开理论和量子化学方法—–超分子单、双(三重)激发微扰处理耦合簇CCSD(T)方法,首次系统地计算了面心立方固氪在较宽(从晶格平衡位置到体积压缩率超过3倍)区间的两体、三体和四体相互作用对结合能和物态方程的贡献大小,包括Hartree-Fock自洽场项和范德瓦耳斯长程关联作用项;并与实验数据进行比较.结果表明,在考虑到两体、三体、四体相互作用能后,多体展开理论以及CCSD(T)方法对平衡位置结合能测量数据0—130 GPa整个研究区间的实验物态方程数据都做出令人满意的描述.     

Monte Carlo simulations of neon and argon using ab initio potentials

Gibbs ensemble Monte Carlo simulations of neon and argon have been performed with pair potentials taken from literature as well as with new ab initio potentials from just above the triple point to close to the critical point. The densities of the coexisting phases, their pair correlation functions, the vapour pressure and the enthalpy and entropy of vaporization have been calculated. The influence of the potential choice and of the addition of the Axilrod-Teller (AT) three-body potential on the above mentioned properties have been investigated. It turns out that an accurate ab initio two-body potential in connection with the AT potential yields very good results for thermodynamic properties of phase equilibria.     

Phonon dispersion for the bcc metals Mo and Cr

In this paper the phonon dispersion for the bcc metals Mo and Cr is calculated based on the pair potentials obtained from cohesive energies and the Slater-Kirkwood- type three body interaction. In the calculation of the pair potentials the Möbius transform in the number theory is used and the cohesive energy is evaluated by the LMTO method. The results show a good agreement with inelastic neutron scattering data and indicate that the three-body interaction is necessary to account for the phonon dispersion.     

The effect of 3-body forces and anharmonicity on the phonon spectrum of solid argon

The phonon spectra of solidified argon have been computed by a phenomenological rigid-atom-model. This model, which takes the constituent atoms as rigid-hard spheres, assumes that the potential energy of the solid is the sum of central and non-central interactions, and derives the same from the Buckingham-Corner potential function together with the Axilrod-Teller interaction term. The zero-point quantum and anharmonic effects, have been included. The effect of many-body forces as well as anharmonicity on the frequency spectrum and the lattice heat capacities of the solid is seen to be appreciable. The agreement between theoretical and the experimental results is not very satisfactory.     

Solid argon : Monte Carlo calculations along the solid-vapour coexistence curve

Thermodynamic properties and elastic constants of solid argon have been calculated using an accurate pair-potential together with the Monte Carlo method and the Axilrod-Teller three-body potential. Excellent agreement is obtained with experimental values of the pressure and internal energy. However the calculated elastic constants show systematic deviations from the experimental values. These discrepancies are examined in some detail and possible reasons for them are given.     

One-Particle Distribution Functions and Thermodynamics of Crystals with Many-Body Forces. II. Quantum Corrections

Crystalline state is described by non-symmetrical distribution functions in a self-consistent field approximation. The first quantum corrections to the HELMHOLTZ free energy and thermodynamic properties of strongly anharmonic crystals with many-body interactions are calculated in the quasi-classical case. The properties of crystalline inert gases are computed using the pair potentials of LENNARD -JONES , of BARKER and POMPE , of BARKER and BOBETIC , and of BARKER , FISHER and WATTS , together with the AXILROD -TELLER -MUTO three-body forces. The results are compared with both the experimental data and Monte Carlo calculations.     

压缩氦原子团簇Hen（n＝3，4，5）排斥势及其多体展开分量计算

 采用Lowdin方法计算了处于压缩状态的氦原子团簇He_n（n＝3，4，5）的排斥势及其多体展开分量。发现随原子数目或压缩度增大，多体展开式的收敛性变差。多体展开式中两体势分量、四体势分量为正值，三体势分量和五体势分量为负值。因此，在进行近似处理时，两体近似法计算的排斥势偏高。经三体修正后的排斥势必然偏低。该计算结果与最新的实验结果定性符合。发现四体势和五体势分量对高密度氦状态方程仍然具有重要贡献。     

Many-body effects in molecular solids

The effects of many-body interactions in the molecular (rare-gas) solids have been investigated, on the basis of Axilrod-Teller approximation, by a rigid-atom model. It is found that the 3-body interaction is the most dominant of all and the rest may be safely ignored. The discrepancy seen in the phonon dispersion curves is expected to be removed by the inclusion of appropriate anharmonic effects.     

Bound Chains of Tilted Dipoles in Layered Systems

Ultracold polar molecules in multilayered systems have been experimentally realized very recently. While experiments study these systems almost exclusively through their chemical reactivity, the outlook for creating and manipulating exotic few- and many-body physics in dipolar systems is fascinating. Here we concentrate on few-body states in a multilayered setup. We exploit the geometry of the interlayer potential to calculate the two- and three-body chains with one molecule in each layer. The focus is on dipoles that are aligned at some angle with respect to the layer planes by means of an external electric field. The binding energy and the spatial structure of the bound states are studied in several different ways using analytical approaches. The results are compared to stochastic variational calculations and very good agreement is found. We conclude that approximations based on harmonic oscillator potentials are accurate even for tilted dipoles when the geometry of the potential landscape is taken into account.     

Higher Order Multipole Potentials and Electrostatic Screening Effects on Cohesive Energy and Bulk Modulus of Metallic Nanoparticles

Higher order multipole potentials and electrostatic screening effects are introduced to incorporate the dangling bonds on the surface of a metallic nanopaticle and to modify the coulomb like potential energy terms, respectively. The total interaction energy function for any metallic nanoparticle is represented in terms of two- and three-body potentials. The two-body part is described by dipole-dipole interaction potential, and in the
three-body part, triple-dipole (DDD) and dipole-dipole-quadrupole (DDQ) terms are included. The size-dependent cohesive energy and bulk modulus are observed to decrease with decreasing sizes, a result which is in good agreement with the experimental values of Mo and W nanoparticles.     

Doubly heavy-quark baryon spectroscopy and semileptonic decay

Working in the framework of a nonrelativistic quark model we evaluate the spectra and semileptonic decay widths for the ground state of doubly heavy Ξ and Ω baryons. We solve the three-body problem using a variational ansatz made possible by the constraints imposed by heavy-quark spin symmetry. In order to check the dependence of our results on the inter-quark interaction, we have used five different quark-quark potentials which include Coulomb and hyperfine terms coming from one-gluon exchange, plus a confining term. Our results for the spectra are in good agreement with a previous calculation done using a Faddeev approach. For the semileptonic decay our results for the total decay widths are in good agreement with the ones obtained within a relativistic quark model in the quark-diquark approximation.     

Effective potential for three-body forces in fluids

We develop a model for an effective Axilrod–Teller–Muto (ATM) triple-dipole interaction based on accurate calculations of three-body effects on the third virial coefficient. The effective ATM interaction is written as a two-body density-dependent potential and is obtained by averaging the ATM function over the position of the third particle. It is shown that the addition of the mean ATM potential does not affect much the form of the binary interaction and so it can be incorporated as an effect on the minimum of the potential (position and depth). The underlying binary potentials are modelled by Approximate Non-Conformal (ANC) functions that have been proven to be highly accurate in accounting for effective pair interactions in many fluids of interest. The final total effective potential, binary plus ternary, is expressed in terms of the same ANC functions. The adequacy of the effective three-body force thus found is tested by looking at the pressure and specific heat of various fluids, formed by small nonpolar molecules, in the region of moderate densities where a third-virial approximation is reliable, and then comparing them against experimental results. The critical temperatures and volumes of those fluids are also calculated and the three-body effects on them are assessed.     

基于原子晶体构型的高压固氩中的多体相互作用

X射线衍射实验显示固氩是面心立方(fcc)晶格结构,目前对晶体氩的研究只限于两体,三体以及四体相互作用势.本文利用多体展开方法和超分子单、双(三)重激发耦合簇理论(CCSD(T))对固氩fcc晶格结构的三体和四体的几何构型、几何参数、不同体积下所有三体和四体构型的势能以及各构型所占比例等几个方面进行了准确的量子化学计算.结果表明:所有三体构型中对总的三体势能贡献最大的是构型1、构型6、构型12和构型23;三体势及其交换部分和色散部分的计算结果与现有解析经验势在长程部分符合得非常好,但在短程部分有较小差异.所有的四体构形中对总的四体势能贡献最大的是构型1,构型2,构型4,构型5,构型7和构型8;四体势及其交换势部分和色散部分的计算结果尚无解析经验势可比较.利用这些特殊构型的相关数据并结合其它构型,可拟合出更准确的三体经验势函数及其参数,也为拟合四体经验势函数及其参数提供了重要的参考价值.     

基于原子晶体构型的高压固氩中的多体相互作用

X射线衍射实验显示固氩是面心立方(fcc)晶格结构,目前对晶体氩的研究只限于两体,三体以及四体相互作用势。本文利用多体展开方法和超分子单、双 (三)重激发耦合簇理论(CCSD(T))对固氩fcc晶格结构的三体和四体的几何构型、几何参数、不同体积下所有三体和四体构型的势能以及各构型所占比例等几个方面进行了准确的量子化学计算。结果表明:所有三体构型中对总的三体势能贡献最大的是构型1、构型6、构型12和构型23;对三体势及其交换部分和色散部分的计算结果与现有解析经验势在长程部分符合得非常好,但在短程部分有较小差异。所有的四体构形中对总的四体势能贡献最大的是构型1,构型2,构型4,构型5,构型7和构型8;对四体势及其交换势部分和色散部分的计算结果尚无解析经验势可比较。利用这些特殊构型的相关数据并结合其它构型,可拟合出更准确的三体经验势函数及其参数,也为拟合四体经验势函数及其参数提供了重要的参考价值。     

Calculation of thermodynamic properties of vapor–liquid equilibria using ab initio intermolecular potential energy surfaces for dimer O2–O2

The two 5-site potentials from ab initio calculations at the theoretical level CCSD(T) with correlation consistent basis sets aug-cc-pVmZ (with m?=?4, 34) have been constructed from oxygen. The extrapolation ab initio energies were approximated by the basis sets aug-cc-pVmZ (m?=?3, 4). These two potentials were constructed by using the ab initio intermolecular energy values and a non-linear least-squares fitting method. The second virial coefficients of oxygen were determined to demonstrate the accuracy of these ab initio 5-site potentials. These ab initio potentials were employed to estimate the thermodynamic properties of the vapor–liquid equilibria by GEMC simulation. The influence of ab initio potential alone and plus 3-body interaction Axilrod-Teller potential was investigated within GEMC simulation from 80?K to 140?K. The discrepancy between them is insignificant. This showed that the two 2-body 5-site potential functions can also be used together with the 3-body interaction Axilrod-Teller potential to generate the accurate thermodynamic properties of the liquid–vapor equilibria.     

New Exact Ground States for One-Dimensional Quantum Many-Body Systems

We consider one-dimensional quantum many-body systems with pair interactions in external fields and (re)investigate the conditions under which exact ground-state wave functions of product type can be found. Contrary to a claim in the literature that an exhaustive list of such systems is already known, we show that this list can still be enlarged considerably. In particular, we are able to calculate exact ground-state wave functions for a class of quantum many-body systems with Ax ^–2+Bx ² interaction potentials and external potentials given by sixth-order polynomials.     

Nuclear matter equation of state and three-body forces

The energy per particle, symmetry energy, pressure, and free energy are calculated for symmetric nuclear matter using BHF approach with modern nucleon-nucleon CD-Bonn, Nijm1, Argonne v₁₈, and Reid 93 potentials. To obtain saturation in nuclear matter we add three-body interaction terms which are equivalent to a density-dependent two-nucleon interaction a la Skyrme force. Good agreement is obtained in comparison with previous theoretical estimates and experimental data.