skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4984931· OSTI ID:1363830
 [1];  [2];  [3];  [1]
  1. Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel
  2. Department of Chemistry, University of California and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, The Raymond and Beverly Sackler Center for Computational Molecular and Materials Science, Tel Aviv University, Tel Aviv 69978, Israel
  3. Department of Chemistry, University of California, Los Angeles, California 90095, USA
+ Show Author Affiliations

Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-05CH11232
OSTI ID:
1363830
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Vol. 146 Journal Issue: 22; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 18 works
Citation information provided by
Web of Science

References (32)

Self-Averaging Stochastic Kohn-Sham Density-Functional Theory journal September 2013
Stable Liquid Hydrogen at High Pressure by a Novel Ab Initio Molecular-Dynamics Calculation journal March 2008
Ab initio study of the alternating current impedance of a molecular junction journal February 2004
Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene journal February 2015
Stochastic Optimally Tuned Range-Separated Hybrid Density Functional Theory journal December 2015
Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water journal July 1995
Linear scaling electronic structure methods journal July 1999
Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics journal December 1997
A stochastic estimator of the trace of the influence matrix for laplacian smoothing splines journal January 1990
The SIESTA method for ab initio order- N materials simulation journal March 2002
Order-N first-principles calculations with the conquest code journal July 2007
An accurate and efficient scheme for propagating the time dependent Schrödinger equation journal November 1984
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals journal June 2001
Born–Oppenheimer dynamics using density‐functional theory: Equilibrium and fragmentation of small sodium clusters journal January 1991
Communication: Embedded fragment stochastic density functional theory journal July 2014
Efficacious Form for Model Pseudopotentials journal May 1982
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients journal October 1992
Maximum entropy approach for linear scaling in the electronic structure problem journal June 1993
Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics journal April 2015
Radial breathing-mode frequency of elastically confined spherical nanoparticles subjected to circumferential magnetic field journal February 2015
Calculating the density of states and optical-absorption spectra of large quantum systems by the plane-wave moments method journal April 1994
Kernel polynomial method for a nonorthogonal electronic-structure calculation of amorphous diamond journal June 1997
A simple and effective Verlet-type algorithm for simulating Langevin dynamics journal January 2013
Expeditious Stochastic Calculation of Multiexciton Generation Rates in Semiconductor Nanocrystals journal January 2012
Growth of Carbon Nanotubes on Metal Nanoparticles: A Microscopic Mechanism from Ab Initio Molecular Dynamics Simulations journal August 2005
Paul Langevin’s 1908 paper “On the Theory of Brownian Motion” [“Sur la théorie du mouvement brownien,” C. R. Acad. Sci. (Paris) 146 , 530–533 (1908)] journal November 1997
A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters journal February 1999
Accelerated, energy-conserving Born–Oppenheimer molecular dynamics via Fock matrix extrapolation journal January 2005
Sublinear scaling for time-dependent stochastic density functional theory journal January 2015
Chebyshev expansion methods for electronic structure calculations on large molecular systems journal December 1997
Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory and an Assessment of Linear System-Size Scaling Methods journal November 1997
Efficient pseudopotentials for plane-wave calculations journal January 1991

Similar Records

Overlapped embedded fragment stochastic density functional theory for covalently-bonded materials
Journal Article · Fri Jan 18 00:00:00 EST 2019 · Journal of Chemical Physics · OSTI ID:1363830
+1 more
Communication: Embedded fragment stochastic density functional theory
Journal Article · Mon Jul 28 00:00:00 EDT 2014 · Journal of Chemical Physics · OSTI ID:1363830
Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory
Journal Article · Mon Jul 06 00:00:00 EDT 2020 · Physical Review. B · OSTI ID:1363830
+3 more

Related Subjects