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Auxiliary-field Monte Carlo

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169:. Similar factors arise also in quantum field theories; however, these can have indefinite sign (especially in the case of Fermions) or even be complex-valued, which precludes their direct interpretation as probabilities. In these cases, one has to resort to a reweighting procedure (i.e., interpret the absolute value as probability and multiply the sign or phase to the observable) to get a strictly positive reference distribution suitable for Monte Carlo sampling. However, it is well known that, in specific parameter ranges of the model under consideration, the oscillatory nature of the weight function can lead to a bad 206: 22: 150:
configurations. In this sense, there is a trade-off: instead of dealing with one very complicated many-body problem, one faces the calculation of an infinite number of simple external-field problems.
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Baeurle, S.A. (2003a). "The stationary phase auxiliary field Monte Carlo method: a new strategy for reducing the sign problem of auxiliary field methodologies".
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Baer, R.; Head-Gordon, M.; Neuhauser, D. (1998). "Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem".
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Baeurle, S.A.; Martonak, R.; Parrinello, M. (2002a). "A field-theoretical approach to simulation in the classical canonical and grand canonical ensemble".
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Baeurle, S.A. (2002). "Method of Gaussian Equivalent Representation: A New Technique for Reducing the Sign Problem of Functional Integral Methods".
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The distinctive ingredient of "auxiliary-field Monte Carlo" is the fact that the interactions are decoupled by means of the application of the
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Baeurle, S.A. (2004). "Grand canonical auxiliary field Monte Carlo: a new technique for simulating open systems at high density".
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Blankenbecler, R.; Scalapino, D. J.; Sugar, R. L. (1981). "Monte Carlo calculations of coupled boson-fermion systems. I".
157:: the large sum over auxiliary-field configurations is performed by sampling over the most important ones, with a certain 58: 257: 228: 170: 47: 586: 581: 83: 576: 122:(Blankenbecler 1981, Ceperley 1977) or classical problems (Baeurle 2004, Baeurle 2003, Baeurle 2002a). 218: 43: 310:
Ceperley, D.; Chester, G.V.; Kalos, M.H. (1977). "Monte Carlo simulation of a many-fermion study".
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It is here, as in other related methods, that Monte Carlo enters the game in the guise of
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Baeurle, S.A. (2003). "Computation within the auxiliary field approach".
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Theory and Computation of Advanced Materials and Sensors Group
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to the calculation of a sum or integral over all possible
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and can be alleviated with analytical and numerical
114:is a method that allows the calculation, by use of 568: 227:but its sources remain unclear because it lacks 126:Reweighting procedure and numerical sign problem 48:introducing citations to additional sources 185:procedures (Baeurle 2002, Baeurle 2003a). 258:Learn how and when to remove this message 474: 118:, of averages of operators in many-body 38:Relevant discussion may be found on the 435: 373: 342: 177:procedure. The problem is known as the 569: 134:, which permits the reformulation of 199: 15: 132:Hubbard–Stratonovich transformation 13: 533: 14: 598: 555: 142:representation. This reduces the 204: 31:relies largely or entirely on a 20: 138:in terms of a scalar auxiliary- 1: 497:10.1016/S0010-4655(03)00284-4 458:10.1103/PhysRevLett.89.080602 396:10.1016/S0021-9991(02)00036-0 270: 59:"Auxiliary-field Monte Carlo" 365:10.1016/j.comphy.2003.11.001 7: 506:Journal of Chemical Physics 188: 112:Auxiliary-field Monte Carlo 10: 603: 334:10.1103/PhysRevB.16.3081 301:10.1103/PhysRevD.24.2278 213:This article includes a 183:convergence acceleration 242:more precise citations. 171:statistical convergence 179:numerical sign problem 116:Monte Carlo techniques 175:numerical integration 477:Comput. Phys. Commun 345:Comput. Phys. Commun 44:improve this article 587:Quantum Monte Carlo 582:Monte Carlo methods 518:1998JChPh.109.6219B 489:2003CoPhC.154..111B 450:2002PhRvL..89h0602B 419:2002JChPh.117.3027B 388:2003JCoPh.184..540B 357:2004CoPhC.157..201B 326:1977PhRvB..16.3081C 293:1981PhRvD..24.2278B 195:Quantum Monte Carlo 163:statistical physics 155:importance sampling 215:list of references 120:quantum mechanical 577:Quantum mechanics 427:10.1063/1.1488587 313:Physical Review B 280:Physical Review D 268: 267: 260: 144:many-body problem 109: 108: 94: 594: 529: 526:10.1063/1.477300 500: 469: 430: 399: 368: 337: 304: 263: 256: 252: 249: 243: 238:this article by 229:inline citations 208: 207: 200: 167:Boltzmann factor 136:many-body theory 104: 101: 95: 93: 52: 24: 16: 602: 601: 597: 596: 595: 593: 592: 591: 567: 566: 558: 536: 534:Implementations 438:Phys. Rev. Lett 376:J. Comput. Phys 273: 264: 253: 247: 244: 233: 219:related reading 209: 205: 191: 161:. In classical 148:auxiliary-field 128: 105: 99: 96: 53: 51: 37: 25: 12: 11: 5: 600: 590: 589: 584: 579: 565: 564: 557: 556:External links 554: 553: 552: 547: 542: 535: 532: 531: 530: 501: 483:(2): 111–120. 471: 470: 432: 431: 401: 400: 382:(2): 540–558. 370: 369: 351:(3): 201–206. 339: 338: 306: 305: 272: 269: 266: 265: 223:external links 212: 210: 203: 198: 197: 190: 187: 127: 124: 107: 106: 100:September 2010 42:. Please help 28: 26: 19: 9: 6: 4: 3: 2: 599: 588: 585: 583: 580: 578: 575: 574: 572: 563: 560: 559: 551: 548: 546: 543: 541: 538: 537: 527: 523: 519: 515: 511: 507: 502: 498: 494: 490: 486: 482: 478: 473: 472: 467: 463: 459: 455: 451: 447: 444:(8): 080602. 443: 439: 434: 433: 428: 424: 420: 416: 412: 408: 407:J. Chem. Phys 403: 402: 397: 393: 389: 385: 381: 377: 372: 371: 366: 362: 358: 354: 350: 346: 341: 340: 335: 331: 327: 323: 319: 315: 314: 308: 307: 302: 298: 294: 290: 286: 282: 281: 275: 274: 262: 259: 251: 248:November 2010 241: 237: 231: 230: 224: 220: 216: 211: 202: 201: 196: 193: 192: 186: 184: 180: 176: 172: 168: 164: 160: 156: 151: 149: 145: 141: 137: 133: 123: 121: 117: 113: 103: 92: 89: 85: 82: 78: 75: 71: 68: 64: 61: â€“  60: 56: 55:Find sources: 49: 45: 41: 35: 34: 33:single source 29:This article 27: 23: 18: 17: 512:(15): 6219. 509: 505: 480: 476: 441: 437: 410: 406: 379: 375: 348: 344: 317: 311: 284: 278: 254: 245: 234:Please help 226: 152: 129: 111: 110: 97: 87: 80: 73: 66: 54: 30: 413:(7): 3027. 320:(7): 3081. 287:(8): 2278. 240:introducing 159:probability 571:Categories 271:References 70:newspapers 40:talk page 466:12190451 189:See also 550:QMCPACK 514:Bibcode 485:Bibcode 446:Bibcode 415:Bibcode 384:Bibcode 353:Bibcode 322:Bibcode 289:Bibcode 236:improve 173:of the 84:scholar 464:  86:  79:  72:  65:  57:  545:QUEST 221:, or 140:field 91:JSTOR 77:books 462:PMID 63:news 540:ALF 522:doi 510:109 493:doi 481:154 454:doi 423:doi 411:117 392:doi 380:184 361:doi 349:157 330:doi 297:doi 46:by 573:: 520:. 508:. 491:. 479:. 460:. 452:. 442:89 440:. 421:. 409:. 390:. 378:. 359:. 347:. 328:. 318:16 316:. 295:. 285:24 283:. 225:, 217:, 528:. 524:: 516:: 499:. 495:: 487:: 468:. 456:: 448:: 429:. 425:: 417:: 398:. 394:: 386:: 367:. 363:: 355:: 336:. 332:: 324:: 303:. 299:: 291:: 261:) 255:( 250:) 246:( 232:. 102:) 98:( 88:· 81:· 74:· 67:· 50:. 36:.

Index


single source
talk page
improve this article
introducing citations to additional sources
"Auxiliary-field Monte Carlo"
news
newspapers
books
scholar
JSTOR
Monte Carlo techniques
quantum mechanical
Hubbard–Stratonovich transformation
many-body theory
field
many-body problem
auxiliary-field
importance sampling
probability
statistical physics
Boltzmann factor
statistical convergence
numerical integration
numerical sign problem
convergence acceleration
Quantum Monte Carlo
list of references
related reading
external links

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