Publication: Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions
Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions
Date
Date
Date
Citations
McGrath, M. J., Siepmann, J. I., Kuo, I. F. W., Mundy, C. J., VandeVondele, J., Hutter, J., Mohamed, F., & Krack, M. (2005). Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions. ChemPhysChem, 6(9), 1894–1901. https://doi.org/10.1002/cphc.200400580
Abstract
Abstract
Abstract
A series of first-principles Monte Carlo simulations in the isobaric-isothermal ensemble were carried out for liquid water at ambient conditions (T = 298 K and p = 1 atm). The Becke-Lee-Yang-Parr (BLYP) exchange and correlation energy functionals and norm-conserving Goedecker-Teter-Hutter (GTH) pseudopotentials were employed with the CP2K simulation package to examine systems consisting of 64 water molecules. The fluctuations in the system volume encountered in simulations in the isobaric-isothermal ensemble require a reconsideration
Additional indexing
Creators (Authors)
- McGrath, M J
- Siepmann, J I
- Kuo, I F W
- Mundy, C J
- VandeVondele, J
- Hutter, J
- Mohamed, F
- Krack, M
Volume
Volume
Volume
Number
Number
Number
Page range/Item number
Page range/Item number
Page range/Item number
Page end
Page end
Page end
Item Type
Item Type
Item Type
In collections
Dewey Decimal Classifikation
Dewey Decimal Classifikation
Dewey Decimal Classifikation
Keywords
Language
Language
Language
Publication date
Publication date
Publication date
Date available
Date available
Date available
ISSN or e-ISSN
ISSN or e-ISSN
ISSN or e-ISSN
OA Status
OA Status
OA Status
Publisher DOI
Citations
McGrath, M. J., Siepmann, J. I., Kuo, I. F. W., Mundy, C. J., VandeVondele, J., Hutter, J., Mohamed, F., & Krack, M. (2005). Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions. ChemPhysChem, 6(9), 1894–1901. https://doi.org/10.1002/cphc.200400580
