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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
{"title":"Application of path integral simulations to the study of electron solvation in polar fluids","authors":"Michiel Sprik,&nbsp;Michael L. Klein","doi":"10.1016/0167-7977(88)90001-9","DOIUrl":"https://doi.org/10.1016/0167-7977(88)90001-9","url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":100318,"journal":{"name":"Computer Physics Reports","volume":"7 3","pages":"Pages 147-166"},"PeriodicalIF":0.0,"publicationDate":"1988-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0167-7977(88)90001-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91725472","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
{"title":"Computer simulation of spin solitons in magnetic chains","authors":"Rainer W. Gerling","doi":"10.1016/0167-7977(88)90004-4","DOIUrl":"https://doi.org/10.1016/0167-7977(88)90004-4","url":null,"abstract":"","PeriodicalId":100318,"journal":{"name":"Computer Physics Reports","volume":"7 2","pages":"73-145"},"PeriodicalIF":0.0,"publicationDate":"1988-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0167-7977(88)90004-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72280645","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
{"title":"Product formula algorithms for solving the time dependent Schrödinger equation","authors":"Hans De Raedt","doi":"10.1016/0167-7977(87)90002-5","DOIUrl":"10.1016/0167-7977(87)90002-5","url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":100318,"journal":{"name":"Computer Physics Reports","volume":"7 1","pages":"Pages 1-72"},"PeriodicalIF":0.0,"publicationDate":"1987-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0167-7977(87)90002-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89514429","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
{"title":"Contents to volume 5","authors":"","doi":"10.1016/0167-7977(87)90005-0","DOIUrl":"https://doi.org/10.1016/0167-7977(87)90005-0","url":null,"abstract":"","PeriodicalId":100318,"journal":{"name":"Computer Physics Reports","volume":"5 6","pages":"Page 351"},"PeriodicalIF":0.0,"publicationDate":"1987-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0167-7977(87)90005-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91958926","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
{"title":"Algorithms for lattice statistics","authors":"D.C. Rapaport","doi":"10.1016/0167-7977(87)90004-9","DOIUrl":"10.1016/0167-7977(87)90004-9","url":null,"abstract":"","PeriodicalId":100318,"journal":{"name":"Computer Physics Reports","volume":"5 6","pages":"Pages 265-349"},"PeriodicalIF":0.0,"publicationDate":"1987-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0167-7977(87)90004-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75800324","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
{"title":"A general relativistic code for rotating axisymmetric configurations and gravitational radiation: Numerical methods and tests","authors":"Richard F. Stark ,&nbsp;Tsvi Piran","doi":"10.1016/0167-7977(87)90003-7","DOIUrl":"10.1016/0167-7977(87)90003-7","url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":100318,"journal":{"name":"Computer Physics Reports","volume":"5 5","pages":"Pages 221-264"},"PeriodicalIF":0.0,"publicationDate":"1987-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0167-7977(87)90003-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91520760","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
{"title":"Finite element methods for hyperbolic equations","authors":"K.W. Morton","doi":"10.1016/0167-7977(87)90012-8","DOIUrl":"10.1016/0167-7977(87)90012-8","url":null,"abstract":"","PeriodicalId":100318,"journal":{"name":"Computer Physics Reports","volume":"6 1","pages":"Pages 189-207"},"PeriodicalIF":0.0,"publicationDate":"1987-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0167-7977(87)90012-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82095957","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
{"title":"Finite elements in magnetohydrodynamics: Ideal linear stability problem","authors":"Ralf Gruber","doi":"10.1016/0167-7977(87)90016-5","DOIUrl":"10.1016/0167-7977(87)90016-5","url":null,"abstract":"","PeriodicalId":100318,"journal":{"name":"Computer Physics Reports","volume":"6 1","pages":"Pages 299-333"},"PeriodicalIF":0.0,"publicationDate":"1987-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0167-7977(87)90016-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84706550","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
{"title":"Finite element methods for the transport equation","authors":"Pierre Lesaint","doi":"10.1016/0167-7977(87)90018-9","DOIUrl":"10.1016/0167-7977(87)90018-9","url":null,"abstract":"","PeriodicalId":100318,"journal":{"name":"Computer Physics Reports","volume":"6 1","pages":"Pages 351-369"},"PeriodicalIF":0.0,"publicationDate":"1987-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0167-7977(87)90018-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82327189","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
{"title":"Numerical simulation of the plasma equilibrium in a Tokamak","authors":"J. Blum","doi":"10.1016/0167-7977(87)90015-3","DOIUrl":"10.1016/0167-7977(87)90015-3","url":null,"abstract":"","PeriodicalId":100318,"journal":{"name":"Computer Physics Reports","volume":"6 1","pages":"Pages 275-298"},"PeriodicalIF":0.0,"publicationDate":"1987-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0167-7977(87)90015-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86125884","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 7
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