647:
278:
194:, it is necessary that the fictitious mass of the electrons is chosen small enough to avoid a significant energy transfer from the ionic to the electronic degrees of freedom. This small fictitious mass in turn requires that the equations of motion are integrated using a smaller time step than the one (1–10 fs) commonly used in Born–Oppenheimer molecular dynamics.
642:{\displaystyle {\mathcal {L}}={\frac {1}{2}}\left(\sum _{I}^{\mathrm {nuclei} }\ M_{I}{\dot {\mathbf {R} }}_{I}^{2}+\mu \sum _{i}^{\mathrm {orbitals} }\int d\mathbf {r} \ |{\dot {\psi }}_{i}(\mathbf {r} ,t)|^{2}\right)-E\left+\sum _{ij}\Lambda _{ij}\left(\int d\mathbf {r} \ \psi _{i}\psi _{j}-\delta _{ij}\right),}
57:
They are particularly useful for systems that are not well described by empirical potentials or force fields, such as systems with strong electronic correlation or systems with many degrees of freedom. However, ab initio MD simulations are computationally demanding and require significant computational resources.
1121:
258:
at every step in the trajectory. CPMD uses fictitious dynamics to keep the electrons close to the ground state, preventing the need for a costly self-consistent iterative minimization at each time step. The fictitious dynamics relies on the use of a fictitious electron mass (usually in the range of
56:
AIMD permits chemical bond breaking and forming events to occur and accounts for electronic polarization effect. Therefore, Ab initio MD simulations can be used to study a wide range of phenomena, including the structural, thermodynamic, and dynamic properties of materials and chemical reactions.
176:
wherein the nuclear (ions) degree of freedom are propagated using ionic forces which are calculated at each iteration by approximately solving the electronic problem with conventional matrix diagonalization methods, the Car–Parrinello method explicitly introduces the electronic degrees of
185:
for both ions and electrons. In this way, an explicit electronic minimization at each time step, as done in Born–Oppenheimer MD, is not needed: after an initial standard electronic minimization, the fictitious dynamics of the electrons keeps them on the electronic
795:
52:
or another method of quantum chemistry. The forces acting on each atom are then determined from the gradient of the energy with respect to the atomic coordinates, and the equations of motion are solved to predict the trajectory of the atoms.
44:
simulation that does not rely on empirical potentials or force fields to describe the interactions between atoms, but rather calculates these interactions directly from the electronic structure of the system using quantum mechanics.
959:
236:
are often used to calculate the electronic structure, where electronic orbitals are expanded in a plane-wave basis set. Then, using that density, forces on the nuclei can be computed, to update the trajectories (using, e.g. the
241:
algorithm). In addition, however, the coefficients used to obtain the electronic orbital functions can be treated as a set of extra spatial dimensions, and trajectories for the orbitals can be calculated in this context.
951:
2112:
Caravati, Sebastiano; Bernasconi, Marco; Kühne, Thomas D.; Krack, Matthias; Parrinello, Michele (2007). "Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials".
2923:
1322:
40:
Ab initio molecular dynamics (ab initio MD) is a computational method that uses first principles, or fundamental laws of nature, to simulate the motion of atoms in a system. It is a type of
1788:
Rana, Malay Kumar; Chandra, Amalendu (2013-05-28). "Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet".
1970:
Ji, Pengfei; Zhang, Yuwen; Yang, Mo (2013-12-21). "Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study".
1839:
Lee, Hee-Seung; Tuckerman, Mark E. (2006-10-21). "Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit".
1890:
Kühne, Thomas D.; Krack, Matthias; Parrinello, Michele (2009). "Static and
Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach".
1727:
Kühne, Thomas D.; Krack, Matthias; Mohamed, Fawzi R.; Parrinello, Michele (2007). "Efficient and
Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics".
691:
1925:
Ji, Pengfei; Zhang, Yuwen (2013-05-01). "First-principles molecular dynamics investigation of the atomic-scale energy transport: From heat conduction to thermal radiation".
2077:
Faussurier, Gérald; Blancard, Christophe; Silvestrelli, Pier Luigi (2009-04-03). "Evaluation of aluminum critical point using an \textit{ab initio} variational approach".
1317:
670:
2416:
1116:{\displaystyle \mu {\ddot {\psi }}_{i}(\mathbf {r} ,t)=-{\frac {\delta E}{\delta \psi _{i}^{*}(\mathbf {r} ,t)}}+\sum _{j}\Lambda _{ij}\psi _{j}(\mathbf {r} ,t),}
197:
Currently, the CPMD method can be applied to systems that consist of a few tens or hundreds of atoms and access timescales on the order of tens of picoseconds.
2363:
3410:
3420:
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1465:
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267:. Any increase in the fictitious electron mass resulting in energy transfer would cause the system to leave the ground-state BOMD surface.
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corresponding to each new ionic configuration visited along the dynamics, thus yielding accurate ionic forces. In order to maintain this
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There are a number of software packages available for performing AIMD simulations. Some of the most widely used packages include:
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2804:
2705:
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2650:
3450:
3205:
3085:
2715:
3425:
2349:
1550:
David J. E. Callaway; Aneesur Rahman (30 August 1982). "Microcanonical
Ensemble Formulation of Lattice Gauge Theory".
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3130:
680:
energy density functional, which outputs energy values when given Kohn–Sham orbitals and nuclear positions.
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2411:
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229:
147:
110:
49:
37:
The CPMD method is one of the major methods for calculating ab-initio molecular dynamics (ab-initio MD or AIMD).
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677:
233:
2372:
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91:
31:
819:
The equations of motion are obtained by finding the stationary point of the
Lagrangian under variations of
228:
The ground state electronic density (for fixed nuclei) is calculated self-consistently, usually using the
3230:
3120:
3064:
1647:
Callaway, David; Rahman, Aneesur (1982). "Microcanonical
Ensemble Formulation of Lattice Gauge Theory".
1282:
1219:
790:{\displaystyle \int d\mathbf {r} \ \psi _{i}^{*}(\mathbf {r} ,t)\psi _{j}(\mathbf {r} ,t)=\delta _{ij},}
255:
222:
143:
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2232:
Gao, Zhengyang; Ma, Chuanzhi; Lv, Gang; Li, Ang; Li, Xiang; Liu, Xiaoshuo; Yang, Weijie (2019-12-15).
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1989:
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1656:
1588:"Car-Parrinello Molecular Dynamics: An ab initio Electronic Structure and Molecular Dynamics Program"
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178:
84:
48:
In an ab initio MD simulation, the total energy of the system is calculated at each time step using
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3309:
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2589:
2558:
1259:
1174:
182:
139:
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2167:"Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal-Water Interactions"
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2013:
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119:
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41:
2234:"Car-Parrinello molecular dynamics study on the interaction between lignite and water molecules"
1171:: a commercial software package for performing DFT calculations. It includes a module for AIMD.
263:) to ensure that there is very little energy transfer from nuclei to electrons, i.e. to ensure
3150:
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1144: → 0, the equations of motion approach Born–Oppenheimer molecular dynamics.
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1189:: an open-source software package for performing classical and ab initio MD simulations.
1165:: an open-source package for performing DFT calculations. It includes a module for AIMD.
3286:
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2209:
2166:
1432:
1397:
80:
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2279:
Pagliai, Marco; Cardini, Gianni; Righini, Roberto; Schettino, Vincenzo (2003-09-17).
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1956:
1713:
1536:
1505:"Ab initio molecular dynamics: basic concepts, current trends and novel applications"
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2017:
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1234:
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1455:
3140:
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2459:
1682:
Kühne, Thomas D. (2014). "Second generation Car–Parrinello molecular dynamics".
1398:"Ab initio molecular dynamics: Concepts, recent developments, and future trends"
1373:
1348:
1215:
Investigating the structure and dynamics of liquid water at ambient temperature.
1206:
1132:
is a
Lagrangian multiplier matrix to comply with the orthonormality constraint.
151:
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2098:
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1572:
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102:
83:. CPMD and BOMD are different types of AIMD. However, whereas BOMD treats the
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2009:
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1528:
1423:
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2401:
2165:
Yu, Shi; Chu, Ruizhi; Li, Xiao; Wu, Guoguang; Meng, Xianliang (2021-12-31).
1414:
1255:
95:
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1911:
1876:
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254:(BOMD) method. In BOMD, the electrons' wave function must be minimized via
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3038:
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2761:
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2519:
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1209:
72:
2034:(2003-01-01). "Proton Transport through Water-Filled Carbon Nanotubes".
26:
refers to either a method used in molecular dynamics (also known as the
2998:
2983:
2840:
2771:
2629:
2619:
2604:
2544:
2534:
2529:
1349:"Unified Approach for Molecular Dynamics and Density-Functional Theory"
1272:
Computing and analyzing the IR spectra in terms of H-bond interactions.
2305:
2280:
2191:
2143:
2001:
1903:
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1705:
1610:"Car-Parrinello molecular dynamics: Car-Parrinello molecular dynamics"
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1457:
Modern
Methods and Algorithms of Quantum Chemistry: Proceedings. ...
946:{\displaystyle M_{I}{\ddot {\mathbf {R} }}_{I}=-\nabla _{I}\,E\left}
98:
as active degrees of freedom, via (fictitious) dynamical variables.
1984:
1939:
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freedom as (fictitious) dynamical variables, writing an extended
3008:
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1156:
163:
2345:
1396:
Iftimie, Radu; Minary, Peter; Tuckerman, Mark E. (2005-05-10).
284:
75:
is included in the calculation of energy and forces for the
2924:
List of quantum chemistry and solid-state physics software
1323:
List of quantum chemistry and solid-state physics software
1269:
Studying the combustion process of lignite-water systems.
1240:
Probing the proton transfer along 1D water chains inside
2336:
2331:
1481:
1460:
John von
Neumann Institute for Computing (NIC). 2000.
1177:: a commercial software package that can perform AIMD.
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844:
694:
658:
281:
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3253:
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2445:
2389:
2380:
1115:
945:
789:
664:
641:
181:for the system which leads to a system of coupled
1318:List of software for molecular mechanics modeling
250:CPMD is an approximation of the Born–Oppenheimer
34:software package used to implement this method.
1927:International Journal of Heat and Mass Transfer
1402:Proceedings of the National Academy of Sciences
60:The CPMD method is related to the more common
2357:
8:
935:
920:
914:
901:
539:
524:
518:
505:
2281:"Hydrogen bond dynamics in liquid methanol"
1195:: an open-source software package for AIMD.
1183:: an open-source software package for AIMD.
1159:: an open-source software package for AIMD.
158:in 1985, who were subsequently awarded the
3250:
2927:
2823:
2749:
2574:
2483:
2386:
2364:
2350:
2342:
1892:Journal of Chemical Theory and Computation
2304:
2208:
2190:
2125:
1983:
1938:
1740:
1695:
1484:. IBM, MPI Stuttgart, and CPMD Consortium
1431:
1413:
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1949:10.1016/j.ijheatmasstransfer.2012.12.051
16:Computational chemistry software package
2746:List of protein-ligand docking software
1339:
1205:Studying the behavior of water near a
1684:WIREs Computational Molecular Science
835:, with the orthogonality constraint.
7:
1509:Journal of Physics: Condensed Matter
1313:Quantum chemistry computer programs
1308:Ab initio quantum chemistry methods
3411:Density functional theory software
2571:List of molecular graphics systems
1071:
883:
672:is the fictitious mass parameter;
564:
416:
413:
410:
407:
404:
401:
398:
395:
333:
330:
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324:
321:
318:
14:
20:Car–Parrinello molecular dynamics
3421:Computational chemistry software
1503:Tuckerman, Mark E (2002-12-23).
1097:
1041:
989:
925:
860:
755:
728:
702:
588:
529:
464:
429:
357:
2805:Molecular Operating Environment
2706:Molecular Operating Environment
2285:The Journal of Chemical Physics
1841:The Journal of Chemical Physics
1790:The Journal of Chemical Physics
1347:Car, R.; Parrinello, M (1985).
101:The software is a parallelized
94:, CPMD explicitly includes the
50:density functional theory (DFT)
3456:Scientific simulation software
2398:Avalon Cheminformatics Toolkit
1595:Manual for CPMD version 3.15.1
1107:
1093:
1051:
1037:
999:
985:
765:
751:
738:
724:
479:
474:
460:
437:
1:
2056:10.1103/PhysRevLett.90.105902
1759:10.1103/PhysRevLett.98.066401
138:, usually employing periodic
3481:Electronic structure methods
1136:Born–Oppenheimer limit
113:, particularly designed for
3431:Molecular dynamics software
1521:10.1088/0953-8984/14/50/202
1374:10.1103/PhysRevLett.55.2471
209:are usually described by a
132:Car–Parrinello method
126:Car–Parrinello method
3497:
2250:10.1016/j.fuel.2019.116189
2099:10.1103/PhysRevB.79.134202
1972:Journal of Applied Physics
1669:10.1103/PhysRevLett.49.613
1608:Hutter, Jürg (July 2012).
1573:10.1103/PhysRevLett.49.613
1140:In the formal limit where
67:(BOMD) method in that the
3406:Density functional theory
2412:Chemistry Development Kit
1288:Density functional theory
230:density functional theory
148:density functional theory
111:density functional theory
1978:(23): 234905–234905–10.
684:Orthogonality constraint
87:problem within the time-
3416:Computational chemistry
2373:Computational chemistry
2114:Applied Physics Letters
2036:Physical Review Letters
1729:Physical Review Letters
1649:Physical Review Letters
1415:10.1073/pnas.0500193102
1353:Physical Review Letters
1293:Computational chemistry
42:molecular dynamics (MD)
32:computational chemistry
3446:Mathematical chemistry
1220:heat transfer problems
1117:
947:
791:
666:
643:
421:
338:
256:matrix diagonalization
221:are approximated by a
192:adiabaticity condition
171:Born–Oppenheimer
3476:Computational physics
3441:Theoretical chemistry
1586:The CPMD Consortium.
1283:Computational physics
1118:
948:
792:
667:
644:
384:
307:
28:Car–Parrinello method
2337:http://www.cp2k.org/
2332:http://www.cpmd.org/
960:
842:
692:
665:{\displaystyle \mu }
656:
279:
223:plane wave basis set
92:Schrödinger equation
85:electronic structure
3451:Simulation software
3310:JME Molecule Editor
2559:Molecular modelling
2297:2003JChPh.119.6655P
2183:2021Entrp..24...71Y
2136:2007ApPhL..91q1906C
2091:2009PhRvB..79m4202F
2048:2003PhRvL..90j5902D
1994:2013JAP...114w4905J
1853:2006JChPh.125o4507L
1802:2013JChPh.138t4702R
1751:2007PhRvL..98f6401K
1661:1982PhRvL..49..613C
1565:1982PhRvL..49..613C
1515:(50): R1297–R1355.
1365:1985PhRvL..55.2471C
1260:phase-change memory
1036:
815:Equations of motion
723:
377:
246:Fictitious dynamics
234:Kohn-Sham equations
183:equations of motion
140:boundary conditions
3426:Molecular dynamics
3245:Skeletal structure
2819:Molecular dynamics
2525:Chemical WorkBench
2032:Dellago, Christoph
1298:Molecular dynamics
1113:
1069:
1022:
943:
787:
709:
662:
639:
562:
352:
239:Verlet integration
174:molecular dynamics
156:Michele Parrinello
136:molecular dynamics
120:molecular dynamics
109:implementation of
69:quantum mechanical
65:molecular dynamics
3436:Quantum chemistry
3393:
3392:
3323:
3322:
3239:
3238:
2918:Quantum chemistry
2912:
2911:
2813:
2812:
2740:Molecular docking
2734:
2733:
2661:Atomistix ToolKit
2585:Ascalaph Designer
2553:
2552:
2479:Chemical kinetics
2473:
2472:
2306:10.1063/1.1605093
2192:10.3390/e24010071
2144:10.1063/1.2801626
2079:Physical Review B
2002:10.1063/1.4850935
1904:10.1021/ct800417q
1861:10.1063/1.2354158
1810:10.1063/1.4804300
1706:10.1002/wcms.1176
1467:978-3-00-005618-5
1408:(19): 6654–6659.
1359:(22): 2471–2474.
1303:Quantum chemistry
1228:thermal radiation
1148:Software packages
1060:
1055:
976:
867:
708:
594:
550:
451:
435:
364:
341:
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219:valence electrons
3488:
3466:Science software
3461:Physics software
3372:Materials Studio
3251:
3049:Quantum ESPRESSO
2928:
2824:
2750:
2575:
2484:
2465:Discovery Studio
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1742:cond-mat/0610552
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1553:Phys. Rev. Lett.
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1242:carbon nanotubes
1163:Quantum Espresso
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371:
366:
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201:General approach
62:Born–Oppenheimer
3496:
3495:
3491:
3490:
3489:
3487:
3486:
3485:
3396:
3395:
3394:
3389:
3361:CrystalExplorer
3319:
3275:
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2926:
2908:
2860:
2809:
2781:
2748:
2730:
2639:
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2549:
2508:
2469:
2441:
2382:Cheminformatics
2376:
2370:
2328:
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2278:
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2231:
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2164:
2163:
2159:
2111:
2110:
2106:
2076:
2075:
2071:
2030:
2029:
2025:
1969:
1968:
1964:
1924:
1923:
1919:
1889:
1888:
1884:
1838:
1837:
1833:
1787:
1786:
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1681:
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1676:
1646:
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1641:
1626:10.1002/wcms.90
1607:
1606:
1602:
1590:
1585:
1584:
1580:
1549:
1548:
1544:
1502:
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1497:
1487:
1485:
1480:
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1475:
1468:
1454:
1453:
1449:
1395:
1394:
1390:
1346:
1345:
1341:
1336:
1279:
1254:Predicting the
1247:Evaluating the
1224:heat conduction
1202:
1150:
1138:
1131:
1083:
1070:
1018:
1010:
966:
958:
957:
923:
904:
900:
896:
882:
855:
845:
840:
839:
834:
824:
817:
809:Kronecker delta
805:
771:
741:
690:
689:
686:
678:Kohn–Sham
654:
653:
618:
605:
595:
580:
576:
563:
527:
508:
504:
500:
477:
441:
342:
306:
302:
277:
276:
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248:
211:pseudopotential
203:
169:In contrast to
128:
107:pseudopotential
17:
12:
11:
5:
3494:
3492:
3484:
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3478:
3473:
3468:
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3324:
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3287:ACD/ChemSketch
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3263:
3257:
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2797:
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2708:
2703:
2698:
2693:
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2658:
2656:ACD/ChemSketch
2653:
2647:
2645:
2641:
2640:
2638:
2637:
2632:
2627:
2622:
2617:
2612:
2607:
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2334:
2327:
2326:External links
2324:
2321:
2320:
2271:
2224:
2157:
2120:(17): 171906.
2104:
2085:(13): 134202.
2069:
2042:(10): 105902.
2023:
1962:
1917:
1898:(2): 235–241.
1882:
1847:(15): 154507.
1831:
1796:(20): 204702.
1780:
1719:
1690:(4): 391–406.
1674:
1639:
1620:(4): 604–612.
1600:
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1270:
1267:
1252:
1249:critical point
1245:
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247:
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207:core electrons
202:
199:
150:, proposed by
127:
124:
79:motion of the
71:effect of the
15:
13:
10:
9:
6:
4:
3:
2:
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3368:(ICM-Browser)
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3298:
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3288:
3285:
3284:
3282:
3278:
3272:
3269:
3267:
3264:
3262:
3259:
3258:
3256:
3254:Free software
3252:
3249:
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3222:
3219:
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3022:
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3017:
3015:
3012:
3010:
3007:
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2990:
2987:
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2960:
2957:
2955:
2952:
2950:
2947:
2944:
2941:
2939:
2936:
2935:
2933:
2931:Free software
2929:
2925:
2921:
2919:
2915:
2905:
2902:
2900:
2897:
2895:
2892:
2890:
2887:
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2854:
2852:
2849:
2847:
2844:
2842:
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2837:
2834:
2833:
2831:
2829:
2828:Free software
2825:
2822:
2820:
2816:
2806:
2803:
2801:
2798:
2796:
2793:
2792:
2790:
2788:
2784:
2778:
2775:
2773:
2770:
2768:
2767:AutoDock Vina
2765:
2763:
2760:
2759:
2757:
2755:
2754:Free software
2751:
2747:
2743:
2741:
2737:
2727:
2724:
2722:
2719:
2717:
2714:
2712:
2709:
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2606:
2603:
2601:
2598:
2596:
2593:
2591:
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2586:
2583:
2582:
2580:
2578:Free software
2576:
2572:
2568:
2566:
2565:visualization
2560:
2556:
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2543:
2541:
2538:
2536:
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2518:
2517:
2515:
2511:
2505:
2502:
2500:
2497:
2495:
2492:
2491:
2489:
2487:Free software
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2476:
2466:
2463:
2461:
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2456:
2453:
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2391:Free software
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2024:
2019:
2015:
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1986:
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1966:
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1735:(6): 066401.
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1268:
1265:
1261:
1258:phase of the
1257:
1253:
1250:
1246:
1243:
1239:
1236:
1235:superlattices
1233:
1229:
1225:
1221:
1217:
1214:
1211:
1208:
1204:
1203:
1199:
1194:
1191:
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1023:
1019:
1014:
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1005:
1002:
996:
993:
980:
973:
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956:
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939:
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917:
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905:
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33:
29:
25:
21:
3315:MarvinSketch
3115:
2888:
2721:UCSF Chimera
2691:MarvinSketch
2407:Blue Obelisk
2291:(13): 6655.
2288:
2284:
2274:
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2237:
2227:
2174:
2170:
2160:
2117:
2113:
2107:
2082:
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2039:
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1971:
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820:
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265:adiabaticity
249:
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215:wavefunction
205:In CPMD the
204:
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188:ground state
168:
142:, planewave
131:
129:
114:
100:
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3292:BIOVIA Draw
3280:Proprietary
3141:GAMESS (US)
3136:GAMESS (UK)
3079:Proprietary
2866:Proprietary
2787:Proprietary
2644:Proprietary
2513:Proprietary
2460:Chemicalize
2447:Proprietary
1207:hydrophobic
1200:Application
160:Dirac Medal
152:Roberto Car
89:independent
3471:Algorithms
3400:Categories
3305:ChemWindow
3296:ChemDoodle
3261:JChemPaint
3070:YAMBO code
3024:OpenMolcas
2696:MarvinView
2671:ChemWindow
2432:Open Babel
2244:: 116189.
1985:1602.00330
1940:1602.00326
1655:(9): 613.
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1482:"CPMD.org"
1334:References
1230:) between
271:Lagrangian
259:400 – 800
179:Lagrangian
144:basis sets
103:plane wave
3382:OpenChrom
3271:XDrawChem
3266:Molsketch
3216:TURBOMOLE
3196:Quantemol
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2315:0021-9606
2266:203140675
2258:0016-2361
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2152:119628572
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1262:material
1256:amorphous
1085:ψ
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1033:∗
1024:ψ
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386:∑
382:μ
362:˙
309:∑
166:in 2009.
116:ab initio
96:electrons
77:classical
73:electrons
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3345:EXC code
3300:ChemDraw
3211:TeraChem
3201:Scigress
3171:OpenAtom
3146:Gaussian
3039:PyQuante
2964:CONQUEST
2959:COLUMBUS
2762:AutoDock
2701:MODELLER
2681:Gaussian
2666:ChemDraw
2610:Ghemical
2590:Avogadro
2520:Autochem
2375:software
2219:35052097
2064:12689010
1912:26610101
1877:17059272
1826:23742495
1767:17358962
1634:96801481
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1277:See also
1210:graphene
1175:Gaussian
232:method.
213:and the
3386:SASHIMI
3356:Mercury
3247:drawing
3206:Spartan
3131:Firefly
3126:CRYSTAL
3051:(PWscf)
3019:Octopus
2999:MADNESS
2984:DP code
2945:(CFOUR)
2894:Desmond
2874:Abalone
2841:GROMACS
2772:FlexAID
2716:Spartan
2686:Maestro
2651:Abalone
2630:QuteMol
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2605:Gabedit
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2535:COSILAB
2530:CHEMKIN
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2293:Bibcode
2210:8774729
2179:Bibcode
2171:Entropy
2132:Bibcode
2087:Bibcode
2044:Bibcode
2018:3500502
1990:Bibcode
1849:Bibcode
1798:Bibcode
1775:8088072
1747:Bibcode
1657:Bibcode
1561:Bibcode
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1361:Bibcode
1126:where Λ
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676:is the
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3328:Others
3226:WIEN2k
3191:Q-Chem
3166:ONETEP
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3156:MOLCAS
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3106:CASINO
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3065:VB2000
3060:SIESTA
3029:PARSEC
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2884:CHARMM
2856:PLUMED
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2676:EzMol
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2437:RDKit
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1630:S2CID
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3009:MPQC
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2943:ACES
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