Publications (50)
Charge Transfer in Partition Theory
Morrel H. Cohen, Adam Wasserman, Roberto Car +1
A local order metric for condensed phase environments
Fausto Martelli, Hsin-Yu Ko, Erdal C. Oguz +1
Strongly Non-Arrhenius Self-Interstitial Diffusion in Vanadium
Luis A. Zepeda-Ruiz, Joerg Rottler, Seungwu Han +3
Band Alignment in Molecular Devices: Influence of Anchoring Group and Metal Work Function
Jian-guo Wang, Emil Prodan, Roberto Car +1
Thermal Expansion in Dispersion-Bound Molecular Crystals
Hsin-Yu Ko, Robert A. DiStasio, Biswajit Santra +1
First-principle study of excitonic self-trapping in diamond
Francesco Mauri, Roberto Car
The isotope-effect in the phase transition of KDP: New insights from ab initio path-integral simulations
Varadharajan Srinivasan, Roberto Car, Daniel Sebastiani
Notes on the Hybrid Monte Carlo Method
Jeremy C. Palmer, Amir Haji-Akbari, Rakesh S. Singh +4
Response to Comment [arXiv:1407.6854] on Palmer et al., Nature, 510, 385, 2014
Jeremy C. Palmer, Pablo G. Debenedetti, Roberto Car +1
Theory of Quantum Annealing of an Ising Spin Glass
Giuseppe E. Santoro, Roman Martonak, Erio Tosatti +1
Ab initio theory and modeling of water
Mohan Chen, Hsin-Yu Ko, Richard C. Remsing +8
Tunneling and delocalization in hydrogen bonded systems: a study in position and momentum space
Joseph A. Morrone, Lin Lin, Roberto Car
Acceleration Schemes for Ab-Initio Molecular Dynamics and Electronic Structure Calculations
Francesco Tassone, Francesco Mauri, Roberto Car
Amorphous indium phosphide from first principles
Laurent J. Lewis, Alessandro De Vita, Roberto Car
Assessment of a nonempirical semilocal density functional on solids and surfaces
Yuxiang Mo, Roberto Car, Viktor N. Staroverov +2
Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics
Linfeng Zhang, Jiequn Han, Han Wang +2
Inverse design of disordered stealthy hyperuniform spin chains
Eli Chertkov, Robert A. DiStasio, Ge Zhang +2
Hybrid density functional calculations of the band gap of Ga$_x$In$_{1-x}$N
Xifan Wu, Eric J. Walter, Andrew M. Rappe +2
Möbius molecules and fragile Mott insulators
Lukas Muechler, Joseph Maciejko, Titus Neupert +1
Tunneling conductance of amine linked alkyl chains
Emil Prodan, Roberto Car
3D Dirac semimetals: current materials, design principles and predictions of new materials
Quinn D. Gibson, Leslie M. Schoop, Lukas Muechler +5
X-ray absorption signatures of the molecular environment in water and ice
Wei Chen, Xifan Wu, Roberto Car
Displaced path integral formulation for the momentum distribution of quantum particles
Lin Lin, Joseph Morrone, Roberto Car +1
Order-N implementation of exact exchange in extended systems
Xifan Wu, Annabella Selloni, Roberto Car
Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
Martin A. Blood-Forsythe, Thomas Markovich, Robert A. DiStasio +2
Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model
Cheng-Chien Chen, Lukas Muechler, Roberto Car +2
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures
Biswajit Santra, JiÅà KlimeÅ¡, Alexandre Tkatchenko +5
Why does hydronium diffuse faster than hydroxide in liquid water?
Mohan Chen, Lixin Zheng, Biswajit Santra +5
Density functional calculations of nanoscale conductance
Max Koentopp, Connie Chang, Kieron Burke +1
First principles study of density, viscosity, and diffusion coefficients of liquid MgSiO3 at conditions of the Earth's deep mantle
Jones T. K. Wan, Thomas S. Duffy, Sandro Scandolo +1
Migration of a Carbon Adatom on a Charged Single-Walled Carbon Nanotube
Longtao Han, Predrag Krstic, Igor Kaganovich +1
Theory of tunneling transport in periodic chains
Emil Prodan, Roberto Car
In situ Characterization of Nanoparticles Using Rayleigh Scattering
Biswajit Santra, Mikhail N. Shneider, Roberto Car
Density functional theory of dissipative systems
Kieron Burke, Roberto Car, Ralph Gebauer
Nuclear quantum effects in water
Joseph A. Morrone, Roberto Car
Kinetic theory of quantum transport at the nanoscale
Ralph Gebauer, Roberto Car
A Variational Approach to Monte Carlo Renormalization Group
Yantao Wu, Roberto Car
Role of quantum nuclei and local fields in the x-ray absorption spectra of water and ice
Lingzhu Kong, Xifan Wu, Roberto Car
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
Biswajit Santra, JiÅà KlimeÅ¡, Dario Alfè +5
Local Structure Analysis in $Ab$ $Initio$ Liquid Water
Biswajit Santra, Robert A. DiStasio, Fausto Martelli +1
The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water
Robert A. DiStasio, Biswajit Santra, Zhaofeng Li +2
Point defect dynamics in bcc metals
Joerg Rottler, David J. Srolovitz, Roberto Car
Large-scale structure and hyperuniformity of amorphous ices
Fausto Martelli, Salvatore Torquato, Nicolas Giovambattista +1
A well-scaling natural orbital theory
Ralph Gebauer, Morrel H. Cohen, Roberto Car
Momentum distribution, vibrational dynamics and the potential of mean force in ice
Lin Lin, Joseph A. Morrone, Roberto Car +1
Current in open quantum systems
Ralph Gebauer, Roberto Car
Tilted Dirac Fermions
Lukas Muechler, Aris Alexandradinata, Titus Neupert +1
A favorably-scaling natural-orbital functional theory based on higher-order occupation probabilities
Ralph Gebauer, Morrel H. Cohen, Roberto Car
Role of dipolar correlations in the IR spectra of water and ice
Wei Chen, Manu Sharma, Raffaele Resta +2
Performance of a Nonempirical Density Functional on Molecules and Hydrogen-Bonded Complexes
Yuxiang Mo, Guocai Tian, Roberto Car +3