1759:: the first level is a trivial parallelization given by the Independent-Trajectories approach used by the program. Complete sets of input files are redundantly written to allow each trajectory to be executed independently. They can be easily merged for final analysis in a later step. In a second level, Newton-X takes advantage of the parallelization of the third-party programs with which it is interfaced. Thus, a Newton-X simulation using the interface with Gaussian program can be first distributed over a cluster in terms of independent trajectories and each trajectory runs parallelized version of Gaussian. In the third level, the coupling computations in Newton-X are parallelized.
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A main concept guiding the Newton-X development is that the program should be simple to use, but still providing as many options as possible to customize the jobs. This is achieved by a series of input tools that guide the user through the program options, providing context-dependent variable values
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Starting with version (1.3, 2013), Newton-X uses meta-codes to control the dynamics simulation behavior. Based on a series of initial instructions provided by the user, new codes are automatically written and executed on-the-fly. These codes allow, for instance, checking specific conditions to
214:
Hybrid combination of methods is possible in Newton-X. Forces computed with different methods for different atomic subsets can be linearly combined to generate the final force driving the dynamics. These hybrid forces may, for instance, be combined into the popular electrostatic-embedding
717:. In this approach, an ensemble of nuclear geometries is built in the initial state and the transition energies and transition moments to the other states are computed for each geometry in the ensemble. A convolution of the results provides spectral widths and absolute intensities.
1841:; Granucci, Giovanni; Persico, Maurizio; Ruckenbauer, Matthias; Vazdar, Mario; Eckert-Maksić, Mirjana; Lischka, Hans (August 2007). "The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems".
176:
Newton-X is designed as a platform to perform all steps of the nonadiabatic dynamics simulations, from the initial conditions generation, through trajectories computation, to the statistical analysis of the results. It works interfaced to a number of
1619:{\displaystyle \Gamma (E)={\frac {e^{2}n_{r}^{3}}{2\pi \hbar mc^{3}\epsilon _{0}}}{\frac {1}{N_{p}}}\sum _{l}^{N_{p}}\Delta E_{1,0}(\mathbf {R} _{l})^{2}\left|f_{1,0}(\mathbf {R} _{l})\right|g\left(E-\Delta E_{1,0}(\mathbf {R} _{l}),\delta \right)}
1119:
1015:{\displaystyle \sigma (E)={\frac {\pi e^{2}\hbar }{2mc\epsilon _{0}n_{r}E}}\sum _{n}^{N_{fs}}{\frac {1}{N_{p}}}\sum _{l}^{N_{p}}\Delta E_{0,n}(\mathbf {R} _{l})f_{0,n}(\mathbf {R} _{l})g\left(E-\Delta E_{0,n}(\mathbf {R} _{l}),\delta \right)}
672:
380:
701:(Time-Dependent Density Functional Theory), and TDA (Tamm-Dankov Approximation). In the case of MCSCF and MRCI, the configuration interaction coefficients are directly used for computation of couplings. For the other methods, the
2029:; Pittner, JiĹ™Ă; Pederzoli, Marek; Werner, Ute; Mitrić, Roland; BonaÄŤić-KouteckĂ˝, Vlasta; Lischka, Hans (September 2010). "Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy".
347:
Newton-X can either compute nonadiabatic couplings during the dynamics or read them from an interfaced third-party program. The computation of the couplings in Newton-X is done by finite differences, following the
207:, the central quantity in nonadiabatic simulations, can be either provided by a third-party program or computed by Newton-X. When computed by Newton-X, it is done with a numerical approximation based on overlap of
2068:; MĂĽller, Thomas; Lischka, Hans (July 2010). "Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media".
1806:; Ruckenbauer, Matthias; Plasser, Felix; Pittner, Jiri; Granucci, Giovanni; Persico, Maurizio; Lischka, Hans (January 2014). "Newton-X: a surface-hopping program for nonadiabatic molecular dynamics".
1771:
To keep a modular architecture for easy inclusion of new algorithms, Newton-X is organized as a series of independent programs connected by general program drivers. For this reason, a large amount of
201:. Its modular development allows to create new interfaces and integrate new methods. Users’ new developments are encouraged and are in due course included into the main branch of the program.
1716:
A number of workshops on nonadiabatic simulations using Newton-X have been organized in Vienna (2008), Rio de
Janeiro (2009), Sao Carlos (2011), Chiang Mai (2011, 2015), and Jeddah (2014).
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Other problems with the current implementation are the lack of parallelization of the code, especially of the couplings computation, and the restriction of the program to Linux systems.
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Newton-X is distributed free of charges for academic usage and with open source. The original paper describing the program had been cited 190 times by
December 22, 2014, according to
1671:
dynamics was developed by
Matthias Ruckenbauer. Felix Plasser implemented the local diabatization method and dynamics based on CC2 and ADC(2). Rachel Crespo-Otero extended the
1779:
methods, this is normally not a problem, as the time bottleneck is in the electronic structure calculation. Low efficiency due to input/output can, however, be relevant with
1328:{\displaystyle g\left(E-\Delta E_{0,n},\delta \right)={\frac {1}{\left(2\pi (\delta /2)^{2}\right)^{1/2}}}exp\left({\frac {-(E-\Delta E_{0,n})^{2}}{2(\delta /2)^{2}}}\right)}
2107:; Lischka, Hans; Windus, Theresa L. (July 2014). "Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations".
575:
562:{\displaystyle {\boldsymbol {\tau }}_{LM}\cdot \mathbf {v} \approx {\frac {1}{4\Delta t}}\left(3S_{LM}(t)-3S_{ML}(t)-S_{LM}(t-\Delta t)+S_{ML}(t-\Delta t)\right)}
1648:
in collaboration with Hans
Lischka. The original code used and expanded routines written by Giovanni Granucci and Maurizio Persico from the University of Pisa.
139:
1879:"Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer"
2167:
211:
obtained in sequential time steps. A local diabatization method is also available to provide couplings in the case of weak nonadiabatic interactions.
1925:(9 June 2012). "Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran".
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representation of the electronic wavefunction can be worked out. In Newton-X, it is used with a number of quantum-chemical methods, including
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The development of Newton-X started in 2005 at the
Institute for the Theoretical Chemistry of the University of Vienna. It was designed by
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Starting from version 2.0, it is possible to use the nuclear ensemble approach to simulate steady and time-resolved photoelectron spectra.
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Newton-X is written as a combination of independent programs. The coordinated execution of these programs is done by drivers written in
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is also available on line, showing how to use the main features of the program step-by-step. Examples of simulations are shown at a
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between several states) are recovered by a stochastic algorithm, which allows individual trajectories to change between different
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Mario
Barbatti coordinates new program developments, their integration into the official version, and the Newton-X distribution.
119:
1991:(February 2009). "Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings".
1952:
Hammes-Schiffer, Sharon; Tully, John C. (1994). "Proton transfer in solution: Molecular dynamics with quantum transitions".
226:
As part of the initial conditions module, Newton-X can simulate absorption, emission, and photoelectron spectra, using the
123:
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In both absorption and emission, the nuclear ensemble can be sampled either from a dynamics simulation or from a
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1713:. The program itself is distributed with a collection of input and output files of several worked-out examples.
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697:(Coupled Cluster to Approximated Second Order), ADC(2) (Algebraic Diagrammatic Construction to Second Order),
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wavefunctions was implemented by Jiri
Pittner (J. Heyrovsky Institute) and later adapted to work with
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of the medium. The first summation runs over all target states and the second summation runs over all
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approach. In this approach, the key quantity for computation of the surface hopping probability, the
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are used as the coefficients of a configuration interaction wavefunction with single excitations.
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667:{\displaystyle S_{LM}(t)\equiv \left\langle \Psi _{L}(t-\Delta t)\mid \Psi _{M}(t)\right\rangle }
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time scale) in photoexcited molecules. It has also been used for simulation of band envelops of
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is required during the program's execution, reducing its efficiency. When dynamics is based on
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54:, G. Granucci, M. Ruckenbauer, F. Plasser, R. Crespo-Otero, J. Pittner, M. Persico, H. Lischka
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and there are no formal limits for most of variables, such as number of atoms or states.
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This method can be generally used for any electronic-structure method, provided that a
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method, a semi-classical approximation in which the nuclei are treated classically by
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points in the nuclear ensemble. Each point in the ensemble has nuclear geometry
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and TDA capabilities. An interface to Gamess was added by Aaron West and
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Newton-X: A Package for
Newtonian Dynamics Close to the Crossing Seam
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Newton-X simulates absorption and emission spectra using the
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with the following programs and quantum-chemical methods:
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For emission, the differential emission rate is given by
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overlaps between states L and M in different time steps.
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1873:Plasser, Felix; Granucci, Giovanni; Pittner, Jiri;
1102:(for a transition from the ground state into state
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160:. Nonadiabatic effects (the spread of the nuclear
215:quantum-mechanical/molecular-mechanical method (
122:. It has been primarily used for simulations of
689:(Multiconfigurational Self-Consistent Field),
242:Methods and Interfaces to Third-Party Programs
1110:is a normalized Gaussian function with width
693:(Multi-Reference Configuration Interaction),
8:
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1877:; Persico, Maurizio; Lischka, Hans (2012).
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1655:based on finite differences of either
720:In the Nuclear Ensemble approach, the
16:Molecular dynamics simulation software
237:Basic execution sections of Newton-X.
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735:final electronic states is given by
360:between the nonadiabatic couplings (
2070:The Journal of Physical Chemistry A
1720:Program philosophy and architecture
158:Time-dependent Schrödinger Equation
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1855:10.1016/j.jphotochem.2006.12.008
1755:Newton-X works in a three-level
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1954:The Journal of Chemical Physics
1883:The Journal of Chemical Physics
40:Snapshot of Newton-X main menu.
2051:10.1016/j.chemphys.2010.07.014
2013:10.1016/j.chemphys.2008.10.013
1987:Pittner, Jiri; Lischka, Hans;
1927:Theoretical Chemistry Accounts
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120:Born-Oppenheimer approximation
1:
1651:A modulus for computation of
722:photoabsorption cross section
340:depends on the values of the
179:electronic structure programs
2117:10.1016/j.comptc.2014.03.015
1763:terminate the simulations.
1699:comprehensive documentation
344:between electronic states.
338:surface hopping probability
2184:
1095:, and oscillator strength
1088:, transition energy Δ
703:linear-response amplitudes
1939:10.1007/s00214-012-1237-4
1686:Distribution and training
1679:(Iowa State University).
715:Nuclear Ensemble approach
683:configuration interaction
228:Nuclear Ensemble approach
219:). Important options for
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24:
248:surface-hopping dynamics
209:electronic wavefunctions
2064:Ruckenbauer, Matthias;
1703:public discussion forum
1697:Newton-X counts with a
1640:Development and credits
1035:reduced Planck constant
183:computational chemistry
166:potential energy states
118:simulations beyond the
2111:. 1040–1041: 158–166.
1921:Crespo-Otero, Rachel;
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1725:always that possible.
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332:Nonadiabatic couplings
246:Newton-X can simulate
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205:Nonadiabatic couplings
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148:uses the trajectory
2082:2010JPCA..114.6757R
2043:2010CP....375...26B
2005:2009CP....356..147P
1966:1994JChPh.101.4657H
1895:2012JChPh.137vA514P
1631:Wigner distribution
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1059:vacuum permittivity
257:Third-Party Program
124:ultrafast processes
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2131:"Newton-X webpage"
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154:Newtonian dynamics
116:molecular dynamics
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2076:(25): 6757–6765.
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2103:West, Aaron C.;
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1999:(1–3): 147–152.
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707:
662:
658:
655:
652:
647:
643:
639:
636:
633:
630:
627:
624:
621:
616:
612:
607:
603:
600:
597:
594:
589:
586:
582:
557:
553:
550:
547:
544:
541:
538:
533:
530:
526:
522:
519:
516:
513:
510:
507:
504:
499:
496:
492:
488:
485:
482:
479:
474:
471:
467:
463:
460:
457:
454:
451:
446:
443:
439:
435:
431:
424:
421:
418:
414:
409:
405:
401:
396:
393:
388:
375:, is given by
364:
333:
330:
327:
326:
321:
315:
314:
304:
298:
297:
287:
281:
280:
271:
265:
264:
259:
243:
240:
181:available for
173:
170:
110:
109:
98:
94:
93:
90:
84:
83:
80:
76:
75:
72:
71:
68:
66:
64:Stable release
60:
59:
56:
55:
49:
43:
42:
39:
31:
30:
15:
13:
10:
9:
6:
4:
3:
2:
2180:
2169:
2166:
2165:
2163:
2154:
2151:
2149:
2146:
2145:
2141:
2132:
2126:
2123:
2118:
2114:
2110:
2106:
2099:
2096:
2091:
2087:
2083:
2079:
2075:
2071:
2067:
2060:
2057:
2052:
2048:
2044:
2040:
2036:
2032:
2028:
2022:
2019:
2014:
2010:
2006:
2002:
1998:
1994:
1990:
1983:
1980:
1975:
1971:
1967:
1963:
1959:
1955:
1948:
1945:
1940:
1936:
1932:
1928:
1924:
1917:
1915:
1911:
1905:
1900:
1896:
1892:
1888:
1884:
1880:
1876:
1869:
1867:
1865:
1861:
1856:
1852:
1848:
1844:
1840:
1834:
1832:
1830:
1826:
1821:
1817:
1813:
1809:
1805:
1799:
1796:
1789:
1787:
1784:
1782:
1781:semiempirical
1778:
1774:
1766:
1764:
1760:
1758:
1753:
1751:
1747:
1743:
1739:
1730:
1726:
1719:
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1708:
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1700:
1695:
1693:
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1680:
1678:
1674:
1670:
1666:
1662:
1658:
1654:
1649:
1647:
1639:
1637:
1634:
1632:
1627:
1612:
1608:
1605:
1597:
1582:
1579:
1576:
1572:
1565:
1562:
1558:
1554:
1550:
1541:
1526:
1523:
1520:
1516:
1511:
1505:
1495:
1480:
1477:
1474:
1470:
1459:
1455:
1449:
1445:
1437:
1433:
1429:
1419:
1415:
1409:
1405:
1401:
1395:
1392:
1385:
1380:
1376:
1370:
1366:
1359:
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1339:
1336:
1321:
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1301:
1297:
1291:
1284:
1274:
1271:
1268:
1264:
1257:
1254:
1248:
1242:
1238:
1235:
1232:
1225:
1221:
1217:
1212:
1206:
1198:
1194:
1190:
1184:
1181:
1177:
1172:
1167:
1163:
1159:
1156:
1151:
1148:
1145:
1141:
1134:
1131:
1127:
1123:
1115:
1113:
1109:
1105:
1101:
1094:
1087:
1082:
1078:
1071:
1067:
1060:
1052:
1048:
1044:
1043:electron mass
1040:
1036:
1032:
1028:
1023:
1008:
1004:
1001:
993:
978:
975:
972:
968:
961:
958:
954:
950:
942:
927:
924:
921:
917:
908:
893:
890:
887:
883:
872:
868:
862:
858:
850:
846:
842:
833:
830:
826:
820:
816:
809:
804:
800:
794:
790:
786:
783:
780:
770:
766:
762:
756:
750:
744:
736:
734:
727:
723:
718:
716:
708:
706:
704:
700:
696:
692:
688:
684:
679:
677:
660:
653:
645:
637:
631:
625:
622:
614:
605:
601:
595:
587:
584:
580:
570:
555:
548:
542:
539:
531:
528:
524:
520:
514:
508:
505:
497:
494:
490:
486:
480:
472:
469:
465:
461:
458:
452:
444:
441:
437:
433:
429:
422:
416:
412:
407:
399:
394:
391:
376:
374:
370:
363:
359:
358:inner product
355:
351:
345:
343:
339:
331:
325:
322:
320:
317:
316:
312:
308:
305:
303:
300:
299:
295:
291:
288:
286:
283:
282:
279:
275:
272:
270:
267:
266:
263:
260:
258:
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254:
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249:
241:
235:
231:
229:
224:
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218:
212:
210:
206:
202:
200:
196:
192:
188:
184:
180:
171:
169:
167:
163:
159:
155:
151:
147:
143:
141:
137:
133:
129:
125:
121:
117:
107:
99:
95:
91:
89:
85:
81:
77:
73:
67:
65:
61:
57:
53:
50:
48:
44:
37:
32:
28:
23:
2125:
2108:
2098:
2073:
2069:
2059:
2037:(1): 26–34.
2034:
2030:
2021:
1996:
1992:
1982:
1957:
1953:
1947:
1930:
1926:
1886:
1882:
1846:
1842:
1814:(1): 26–33.
1811:
1807:
1798:
1785:
1773:input/output
1770:
1761:
1754:
1748:. Memory is
1735:
1723:
1715:
1696:
1689:
1681:
1650:
1643:
1635:
1628:
1340:
1337:
1116:
1111:
1107:
1103:
1096:
1089:
1083:
1080:
1073:
1062:
1046:
1038:
1026:
1024:
737:
729:
725:
719:
712:
680:
676:wavefunction
571:
377:
372:
368:
361:
346:
335:
245:
225:
213:
203:
185:, including
175:
172:Capabilities
145:
144:
113:
47:Developer(s)
1960:(6): 4657.
1033:, ħ is the
313:, TDA, CIS
162:wave packet
128:femtosecond
52:M. Barbatti
1790:References
1742:Fortran 90
371:) at time
136:absorption
132:picosecond
79:Written in
1783:methods.
1777:ab initio
1767:Drawbacks
1609:δ
1569:Δ
1566:−
1467:Δ
1446:∑
1416:ϵ
1399:ℏ
1396:π
1348:Γ
1298:δ
1261:Δ
1258:−
1249:−
1191:δ
1185:π
1160:δ
1138:Δ
1135:−
1114:given by
1005:δ
965:Δ
962:−
880:Δ
859:∑
817:∑
791:ϵ
776:ℏ
763:π
745:σ
642:Ψ
638:∣
629:Δ
626:−
611:Ψ
602:≡
546:Δ
543:−
512:Δ
509:−
487:−
459:−
420:Δ
408:≈
400:⋅
387:τ
296:, ADC(2)
285:Turbomole
191:Turbomole
142:spectra.
2162:Category
1707:tutorial
1053:, ε
661:⟩
606:⟨
302:Gaussian
269:Columbus
199:Columbus
187:Gaussian
146:Newton-X
140:emission
104:.newtonx
2078:Bibcode
2039:Bibcode
2001:Bibcode
1962:Bibcode
1891:Bibcode
1068:is the
1057:is the
1049:is the
1041:is the
1029:is the
262:Methods
97:Website
69:2.2
1701:and a
1112:δ
1061:, and
1025:where
362:τ
319:Gamess
197:, and
195:Gamess
1933:(6).
1673:TDDFT
1669:QM/MM
1665:TDDFT
1657:MCSCF
728:into
699:TDDFT
687:MCSCF
354:Tully
324:MCSCF
311:TDDFT
307:MCSCF
290:TDDFT
274:MCSCF
217:QM/MM
92:Linux
1744:and
1738:Perl
1705:. A
1661:MRCI
691:MRCI
674:are
336:The
278:MRCI
138:and
106:.org
2113:doi
2086:doi
2074:114
2047:doi
2035:375
2009:doi
1997:356
1970:doi
1958:101
1935:doi
1931:131
1899:doi
1887:137
1851:doi
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294:CC2
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1956:.
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1828:^
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2119:.
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2088::
2080::
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2041::
2015:.
2011::
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1972::
1964::
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1937::
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