Bibliography

[CMM14]

Michele Ceriotti, Joshua More, and David E. Manolopoulos. i-PI: A Python interface for ab initio path integral molecular dynamics simulations. Comp. Phys. Comm., 185:1019–1026, 2014.

[CPMM10]

Michele Ceriotti, Michele Parrinello, Thomas E Markland, and David E Manolopoulos. Efficient stochastic thermostatting of path integral molecular dynamics. J. Chem. Phys., 133:124104, 2010.

[HMM09]

Scott Habershon, Thomas E Markland, and David E Manolopoulos. Competing quantum effects in the dynamics of a flexible water model. J. Chem. Phys., 131:24501, 2009.

[KRM+19]

Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H Meißner, David M Wilkins, Benjamin A Helfrecht, Przemysław Juda, Sébastien P Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D Kühne, David E Manolopoulos, Thomas E Markland, Jeremy O Richardson, Alexandre Tkatchenko, Gareth A Tribello, Veronique Van Speybroeck, and Michele Ceriotti. i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications, 236:214–223, March 2019.

[LKF+24]

Yair Litman, Venkat Kapil, Yotam M. Y. Feldman, Davide Tisi, Tomislav Begušić, Karen Fidanyan, Guillaume Fraux, Jacob Higer, Matthias Kellner, Tao E. Li, Eszter S. Pós, Elia Stocco, George Trenins, Barak Hirshberg, Mariana Rossi, and Michele Ceriotti. I-pi 3.0: a flexible and efficient framework for advanced atomistic simulations. J. Chem. Phys., 161:062505, 2024.

[MM08]

Thomas E Markland and David E Manolopoulos. An efficient ring polymer contraction scheme for imaginary time path integral simulations. J. Chem. Phys., 129:024105, 2008.

[MHT99]

Glenn J Martyna, Adam Hughes, and Mark E Tuckerman. Molecular dynamics algorithms for path integrals at constant pressure. J. Chem. Phys., 110:3275, 1999.

[MM05]

Thomas F Miller and David E Manolopoulos. Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics. J. Chem. Phys., 122:184503, 2005.

[SG78]

Isaac F. Silvera and Victor V. Goldman. The isotropic intermolecular potential for H2 and D2 in the solid and gas phases. J. Chem. Phys., 69:4209, 1978.