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Volumn 95, Issue 2, 1994, Pages 143-144

Ab initio path-integral molecular dynamics

Author keywords

05.30. d; 31.15.+q; 71.10.+x

Indexed keywords

EID: 34249764645 PISSN: 07223277 EISSN: 14346036 Source Type: Journal
DOI: 10.1007/BF01312185 Document Type: Article

Times cited : (230)

References (13)

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- Car, R.¹ Parrinello, M.²

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- Molecular dynamics without effective potentials via the Car-Parrinello approach
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- Remler, D.K.¹ Madden, P.A.²

3
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- On the Simulation of Quantum Systems: Path Integral Methods
- (1986) Annual Review of Physical Chemistry , vol.37 , pp. 401
- Berne, B.J.¹ Thirumalai, D.²

5
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- (1984) J. Chem. Phys. , vol.80 , pp. 860
- Parrinello, M.¹ Rahman, A.²

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- (1984) J. Chem. Phys. , vol.81 , pp. 3641
- Hall, R.W.¹ Berne, B.J.²

8
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- (1992) Phys. Rev. B , vol.45 , pp. 9413
- Blöchl, P.E.¹ Parrinello, M.²

10
- 0001387045
- Parameters: box size: 20 a.u., plane wave cutoff: 25 Ry, pseudopotential: exchange gradient-corrected [13] Car type (Giannozzi, P.: priv. comm.). Tests: (i) H2 bond length and harmonic frequency from Morse fit are 1.41(1.401) a.u. and 4430(4401) cm⁻¹, experimental data in brackets; (ii) H3⁺ bond length is 1.66 a.u. (cf. 1.65000 a.u. from a benchmark study of Röhse, R., Kutzelnigg, W., Jaquet, R., Klopper, W.: subm. to J. Chem. Phys.); (iii) H2 ground-state nuclear density agreed with the one from the Morse wave functions, P: 32. H5⁺ quantum simulations: MH^*: 4 MH, time step: 20 a.u., μ: 3000 a.u. All calculations were performed without imposing periocic boundary conditions (Fois, E.S., Hutter, J.: to be published). Analyzed lengths of the quantum and classic runs were 6850 and 20 000 MD steps, respectively

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