Accurate determination of crystal structures based on averaged local bond order parameters
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journal
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September 2008 |
Crystal structure prediction from first principles
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journal
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December 2008 |
On energy estimators in path integral Monte Carlo simulations: Dependence of accuracy on algorithm
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journal
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November 1989 |
Second-order integrators for Langevin equations with holonomic constraints
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journal
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September 2006 |
Nonlinear Ill-Posed Problems
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book
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January 1998 |
On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles
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journal
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March 2002 |
A general strategy for designing seamless multiscale methods
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journal
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August 2009 |
Ab initio random structure searching
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journal
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January 2011 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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journal
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January 1999 |
Thickness-dependent fcc–hcp phase transformation in polycrystalline titanium thin films
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journal
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April 2011 |
Crystal structure prediction via particle-swarm optimization
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journal
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September 2010 |
A genetic algorithm for predicting the structures of interfaces in multicomponent systems
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journal
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February 2010 |
Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy
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journal
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June 2011 |
Global space-group optimization problem: Finding the stablest crystal structure without constraints
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journal
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March 2007 |
A temperature accelerated method for sampling free energy and determining reaction pathways in rare events simulations
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journal
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July 2006 |
Formation of face-centered-cubic titanium by mechanical attrition
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journal
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February 2003 |
A theoretical study of the stability of anionic defects in cubic ZrO2 at extreme conditions
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journal
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February 2016 |
Locating landmarks on high-dimensional free energy surfaces
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journal
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March 2015 |
Unified Approach for Molecular Dynamics and Density-Functional Theory
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journal
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November 1985 |
Optimization-Based String Method for Finding Minimum Energy Path
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journal
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August 2013 |
Formation of a crystal nucleus from liquid
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journal
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July 2010 |
Accurate sampling using Langevin dynamics
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journal
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May 2007 |
Shock compression of stishovite and melting of silica at planetary interior conditions
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journal
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January 2015 |
Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions
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journal
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June 2014 |
Generalized Gaussian moment thermostatting: A new continuous dynamical approach to the canonical ensemble
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journal
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January 2000 |
Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates
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book
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January 2008 |
Prediction of a hexagonal SiO2 phase affecting stabilities of MgSiO3 and CaSiO3 at multimegabar pressures
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journal
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January 2011 |
Self-Consistent Equations Including Exchange and Correlation Effects
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journal
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November 1965 |
Fluid like behavior of oxygen in cubic zirconia under extreme conditions
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journal
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October 2012 |
Temperature-accelerated dynamics for simulation of infrequent events
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journal
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June 2000 |
The quantum free energy barrier for hydrogen vacancy diffusion in Na3AlH6
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journal
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January 2012 |
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
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journal
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August 1992 |
Single-sweep methods for free energy calculations
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journal
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May 2008 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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journal
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July 1996 |
Microscopic mechanisms of equilibrium melting of a solid
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journal
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November 2014 |
Bond-orientational order in liquids and glasses
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journal
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July 1983 |
Replica Monte Carlo Simulation of Spin-Glasses
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journal
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November 1986 |
Early Stage of the Dehydrogenation of NaAlH 4 by Ab Initio Rare Event Simulations
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journal
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September 2012 |
Asymptotics for and against cross-validation
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journal
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January 1977 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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journal
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October 1996 |
String method in collective variables: Minimum free energy paths and isocommittor surfaces
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journal
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July 2006 |
Finite Temperature String Method for the Study of Rare Events †
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journal
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April 2005 |
Equilibrium and Rate Constants, and Reaction Mechanism of the HF Dissociation in the HF(H 2 O) 7 Cluster by ab Initio Rare Event Simulations
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journal
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December 2013 |
Quantum dynamics via adiabatic ab initio centroid molecular dynamics
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journal
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May 1999 |
Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations
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journal
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December 2008 |
Assessing the efficiency of free energy calculation methods
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journal
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February 2004 |
Atomistic simulations of rare events using gentlest ascent dynamics
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journal
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March 2012 |
Thermal Properties of the Inhomogeneous Electron Gas
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journal
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March 1965 |
Positron lifetime studies of the hcp to fcc transformation induced by mechanical attrition of elemental titanium
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journal
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July 2004 |
Constant pressure molecular dynamics algorithms
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journal
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September 1994 |
Design of quasisymplectic propagators for Langevin dynamics
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journal
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July 2007 |
Optimization by Simulated Annealing
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journal
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May 1983 |
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
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journal
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June 2006 |
Sampling saddle points on a free energy surface
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journal
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April 2014 |
Density-Functional Theory of Atoms and Molecules
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book
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January 1995 |