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Application of path integral simulations to the study of electron solvation in polar fluids 路径积分模拟在极性流体电子溶剂化研究中的应用
Computer Physics Reports
Pub Date : 1988-02-01 DOI: 10.1016/0167-7977(88)90001-9
Michiel Sprik, Michael L. Klein

The application of path integral calculations to the study of a quantum solute in a classical solvent is reviewed. Recent published results on the hydrated electron are used to illustrate the possibilities of such calculations and to demonstrate their dependence on the assumed electron-solvent potential. New results are presented for the solvated electron in ammonia. The effect of alkylation of ammonia on the nature of the solvated electron is also studied. Various distribution functions which characterize the structure around the solvated electrons are presented and a qualitative discussion is given of the electron absorption spectrum. The electron is found to be relatively compact in all of these solvents, but, in agreement with experiment, it is somewhat more diffuse in methylamine than in ammonia.

综述了路径积分计算在经典溶剂中量子溶质研究中的应用。最近发表的关于水合电子的结果被用来说明这种计算的可能性，并证明它们依赖于假设的电子-溶剂势。给出了氨溶剂化电子的新结果。研究了氨烷基化反应对溶剂化电子性质的影响。给出了表征溶剂化电子周围结构的各种分布函数，并对电子吸收谱进行了定性讨论。我们发现电子在所有这些溶剂中都是相对致密的，但是，与实验一致，它在甲胺中比在氨中更分散。
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引用次数: 16
Computer simulation of spin solitons in magnetic chains 磁链中自旋孤子的计算机模拟
Computer Physics Reports
Pub Date : 1988-01-01 DOI: 10.1016/0167-7977(88)90004-4
Rainer W. Gerling
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引用次数: 10
Product formula algorithms for solving the time dependent Schrödinger equation 求解时间相关Schrödinger方程的乘积公式算法
Computer Physics Reports
Pub Date : 1987-12-01 DOI: 10.1016/0167-7977(87)90002-5
Hans De Raedt

This paper introduces a new family of explicit and unconditionally stable algorithms for solving linear parabolic difference equations. The mathematical foundation is presented and it is shown how the algorithms can be implemented on scalar and vector processors. The performance is evaluated and compared to standard methods. It is demonstrated that some of the proposed algorithms are orders of magnitude more efficient than conventional schemes. The most efficient algorithm is employed to solve Schrödinger equations for problems including, localization in an almost-periodic potential and two-dimensional Anderson localization. By combining product formula algorithms and the variational principle a method is devised to compute the low-lying states of a quantum system, capable of separating nearly-degenerate eigenstates. The usefulness of this method is illustrated by applying it to spin-boson system.

本文介绍了一类新的解线性抛物型差分方程的显式无条件稳定算法。给出了该算法的数学基础，并展示了该算法如何在标量和矢量处理器上实现。对性能进行评估，并与标准方法进行比较。结果表明，所提出的一些算法比传统方案的效率高出几个数量级。最有效的算法是求解Schrödinger方程的问题，包括在一个近周期势的定位和二维安德森定位。将乘积公式算法与变分原理相结合，设计了一种计算量子系统低洼态的方法，该方法能够分离近简并的本征态。将该方法应用于自旋玻色子系统，说明了该方法的有效性。
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引用次数: 157
Contents to volume 5 第5卷的内容
Computer Physics Reports
Pub Date : 1987-11-01 DOI: 10.1016/0167-7977(87)90005-0
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引用次数: 0
Algorithms for lattice statistics 点阵统计算法
Computer Physics Reports
Pub Date : 1987-11-01 DOI: 10.1016/0167-7977(87)90004-9
D.C. Rapaport
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引用次数: 9
A general relativistic code for rotating axisymmetric configurations and gravitational radiation: Numerical methods and tests 旋转轴对称结构和引力辐射的广义相对论代码:数值方法和试验
Computer Physics Reports
Pub Date : 1987-09-01 DOI: 10.1016/0167-7977(87)90003-7
Richard F. Stark , Tsvi Piran

We describe a fully general relativistic computer code for solving the complete coupled Einstein/hydrodynamic equations for rotating axisymmetric systems including their gravitational wave emission. We describe the formalism used; the form of the equations which are solved; and the numerical methods employed. The hydrodynamic and geometrical tests used to check the code are also documented.

我们描述了一个完全广义相对论的计算机代码，用于求解旋转轴对称系统的完整耦合爱因斯坦/流体动力学方程，包括它们的引力波发射。我们描述所使用的形式主义;解出的方程的形式;以及所采用的数值方法。还记录了用于检查代码的水动力和几何测试。
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引用次数: 35
Finite element methods for hyperbolic equations 双曲型方程的有限元方法
Computer Physics Reports
Pub Date : 1987-08-01 DOI: 10.1016/0167-7977(87)90012-8
K.W. Morton
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引用次数: 36
Finite elements in magnetohydrodynamics: Ideal linear stability problem 磁流体力学中的有限元:理想线性稳定性问题
Computer Physics Reports
Pub Date : 1987-08-01 DOI: 10.1016/0167-7977(87)90016-5
Ralf Gruber
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引用次数: 1
Finite element methods for the transport equation 输运方程的有限元方法
Computer Physics Reports
Pub Date : 1987-08-01 DOI: 10.1016/0167-7977(87)90018-9
Pierre Lesaint
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引用次数: 9
Numerical simulation of the plasma equilibrium in a Tokamak 托卡马克等离子体平衡的数值模拟
Computer Physics Reports
Pub Date : 1987-08-01 DOI: 10.1016/0167-7977(87)90015-3
J. Blum
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引用次数: 7
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