These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
189 related articles for article (PubMed ID: 32241150)
1. Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats. Kapil V; Wilkins DM; Lan J; Ceriotti M J Chem Phys; 2020 Mar; 152(12):124104. PubMed ID: 32241150 [TBL] [Abstract][Full Text] [Related]
2. Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. Rossi M; Kapil V; Ceriotti M J Chem Phys; 2018 Mar; 148(10):102301. PubMed ID: 29544334 [TBL] [Abstract][Full Text] [Related]
3. Efficient stochastic thermostatting of path integral molecular dynamics. Ceriotti M; Parrinello M; Markland TE; Manolopoulos DE J Chem Phys; 2010 Sep; 133(12):124104. PubMed ID: 20886921 [TBL] [Abstract][Full Text] [Related]
4. Modeling quantum nuclei with perturbed path integral molecular dynamics. Poltavsky I; Tkatchenko A Chem Sci; 2016 Feb; 7(2):1368-1372. PubMed ID: 29910893 [TBL] [Abstract][Full Text] [Related]
5. Accelerated path integral methods for atomistic simulations at ultra-low temperatures. Uhl F; Marx D; Ceriotti M J Chem Phys; 2016 Aug; 145(5):054101. PubMed ID: 27497533 [TBL] [Abstract][Full Text] [Related]
6. A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat. Liu J; Li D; Liu X J Chem Phys; 2016 Jul; 145(2):024103. PubMed ID: 27421393 [TBL] [Abstract][Full Text] [Related]
7. Accelerating the convergence of path integral dynamics with a generalized Langevin equation. Ceriotti M; Manolopoulos DE; Parrinello M J Chem Phys; 2011 Feb; 134(8):084104. PubMed ID: 21361524 [TBL] [Abstract][Full Text] [Related]
8. Fully Quantum Description of the Zundel Ion: Combining Variational Quantum Monte Carlo with Path Integral Langevin Dynamics. Mouhat F; Sorella S; Vuilleumier R; Saitta AM; Casula M J Chem Theory Comput; 2017 Jun; 13(6):2400-2417. PubMed ID: 28441484 [TBL] [Abstract][Full Text] [Related]
9. Application of classical simulations for the computation of vibrational properties of free molecules. Tikhonov DS; Sharapa DI; Schwabedissen J; Rybkin VV Phys Chem Chem Phys; 2016 Oct; 18(40):28325-28338. PubMed ID: 27722605 [TBL] [Abstract][Full Text] [Related]
10. From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics. Kreis K; Kremer K; Potestio R; Tuckerman ME J Chem Phys; 2017 Dec; 147(24):244104. PubMed ID: 29289131 [TBL] [Abstract][Full Text] [Related]
11. Converged Colored Noise Path Integral Molecular Dynamics Study of the Zundel Cation Down to Ultralow Temperatures at Coupled Cluster Accuracy. Schran C; Brieuc F; Marx D J Chem Theory Comput; 2018 Oct; 14(10):5068-5078. PubMed ID: 30217111 [TBL] [Abstract][Full Text] [Related]
12. The effect of molecular dynamics sampling on the calculated observable gas-phase structures. Tikhonov DS; Otlyotov AA; Rybkin VV Phys Chem Chem Phys; 2016 Jul; 18(27):18237-45. PubMed ID: 27331660 [TBL] [Abstract][Full Text] [Related]
13. Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. Kapil V; VandeVondele J; Ceriotti M J Chem Phys; 2016 Feb; 144(5):054111. PubMed ID: 26851912 [TBL] [Abstract][Full Text] [Related]
14. On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5. Lamaire A; Wieme J; Rogge SMJ; Waroquier M; Van Speybroeck V J Chem Phys; 2019 Mar; 150(9):094503. PubMed ID: 30849909 [TBL] [Abstract][Full Text] [Related]
15. Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials. Poltavsky I; DiStasio RA; Tkatchenko A J Chem Phys; 2018 Mar; 148(10):102325. PubMed ID: 29544321 [TBL] [Abstract][Full Text] [Related]
16. A Gauss-Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations. Klippenstein V; Wolf N; van der Vegt NFA J Chem Phys; 2024 May; 160(20):. PubMed ID: 38804493 [TBL] [Abstract][Full Text] [Related]
17. A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics. Zhang Z; Liu X; Chen Z; Zheng H; Yan K; Liu J J Chem Phys; 2017 Jul; 147(3):034109. PubMed ID: 28734283 [TBL] [Abstract][Full Text] [Related]
18. Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory. Marsalek O; Markland TE J Chem Phys; 2016 Feb; 144(5):054112. PubMed ID: 26851913 [TBL] [Abstract][Full Text] [Related]
19. Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath. Mauger N; Plé T; Lagardère L; Bonella S; Mangaud É; Piquemal JP; Huppert S J Phys Chem Lett; 2021 Sep; 12(34):8285-8291. PubMed ID: 34427440 [TBL] [Abstract][Full Text] [Related]
20. Molecular hydrodynamic approach to dynamical correlations in quantum liquids. Rabani E; Reichman DR Phys Rev E Stat Nonlin Soft Matter Phys; 2002 Mar; 65(3 Pt 2A):036111. PubMed ID: 11909169 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]