Research graph
References from Economized path integrals. Local targets link to admitted publications; unresolved targets remain external evidence.
Generalized neural-network representation of high-dimensional potential-energy surfaces
10.1103/physrevlett.98.146401 · 2007 · External reference
Gaussian approximation potentials: The accuracy of quantum mechanics, without the electrons
10.1103/physrevlett.104.136403 · 2010 · External reference
Study of an F center in molten KCl
10.1063/1.446740 · 1984 · External reference
Unresolved reference
1965 · External reference
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
10.1063/1.441588 · 1981 · External reference
Nuclear quantum effects enter the mainstream
10.1038/s41570-017-0109 · 2018 · External reference
Monte Carlo calculation of quantum systems. II. Higher order correction
10.1143/jpsj.53.3765 · 1984 · External reference
Hybrid exponential product formulas for unbounded operators with possible applications to Monte Carlo simulations
10.1016/0375-9601(95)00266-6 · 1995 · External reference
Symplectic integrators from composite operator factorizations
10.1016/s0375-9601(97)00003-0 · 1997 · External reference
High-order path integrals made easy
10.1063/1.4971438 · 2016 · External reference
Accelerating the convergence of path integral dynamics with a generalized Langevin equation
10.1063/1.3556661 · 2011 · External reference
Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei
10.1103/physrevlett.109.100604 · 2012 · External reference
Modeling quantum nuclei with perturbed path integral molecular dynamics
10.1039/c5sc03443d · 2016 · External reference
Exploiting the path-integral radius of gyration in open quantum dynamics
10.1063/5.0314385 · 2026 · External reference
Unresolved reference
1994 · External reference
Efficient stochastic thermostatting of path integral molecular dynamics
10.1063/1.3489925 · 2010 · External reference
On path integral Monte Carlo simulations
10.1063/1.442815 · 1982 · External reference
Competing quantum effects in the dynamics of a flexible water model
10.1063/1.3167790 · 2009 · External reference
Unit cells for the simulation of hexagonal ice
10.1063/1.473300 · 1997 · External reference
Canonical sampling through velocity rescaling
10.1063/1.2408420 · 2007 · External reference
How to remove the spurious resonances from ring polymer molecular dynamics
10.1063/1.4883861 · 2014 · External reference
Path-integral dynamics of water using curvilinear centroids
10.1063/1.5100587 · 2019 · External reference
Fast quasi-centroid molecular dynamics
10.1063/5.0076704 · 2021 · External reference
Quantum dynamics using path integral coarse-graining
10.1063/5.0120386 · 2022 · External reference
Fast quasi-centroid molecular dynamics for water and ice
10.1021/acs.jpcb.3c05028 · 2023 · External reference
Adiabatic path integral molecular dynamics methods. II. Algorithms
10.1063/1.470959 · 1996 · External reference
Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water
10.1063/1.3290958 · 2010 · External reference
GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations
10.1063/5.0106617 · 2022 · External reference
Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials
10.1063/5.0241006 · 2025 · External reference
Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3
10.1073/pnas.2415664122 · 2025 · External reference
Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport
10.1103/physrevb.104.104309 · 2021 · External reference
Unresolved reference
External reference
Machine learned force-fields for an ab-initio quality description of metal-organic frameworks
10.1038/s41524-024-01205-w · 2024 · External reference
Elucidating negative thermal expansion in MOF-5
10.1021/jp103212z · 2010 · External reference
Specific heat capacities of MOF-5, Cu-BTC, Fe-BTC, MOF-177 and MIL-53 (Al) over wide temperature ranges: Measurements and application of empirical group contribution method
10.1016/j.micromeso.2015.05.047 · 2015 · External reference
Graph-based internal coordinate analysis for transition state characterization
10.1021/acs.jctc.5c02073 · 2026 · External reference
Path-integral virial estimator based on the scaling of fluctuation coordinates: Application to quantum clusters
10.1063/1.2013257 · 2005 · External reference
Vibrational spectra of materials and molecules from partially adiabatic elevated-temperature centroid molecular dynamics
10.1063/5.0300048 · 2025 · External reference
