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Title: Self-Averaging Stochastic Kohn-Sham Density-Functional Theory

Journal Article · · Physical Review Letters
; ;

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Molecularly Engineered Energy Materials (MEEM)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0001342
OSTI ID:
1382602
Journal Information:
Physical Review Letters, Vol. 111, Issue 10; Related Information: MEEM partners with University of California, Los Angeles (lead); University of California, Berkeley; Eastern Washington University; University of Kansas; National Renewable Energy Laboratory; ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

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Nonlocal orbital-free kinetic energy density functional for semiconductors journal January 2010
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Linear Scaling Density Functional Calculations with Gaussian Orbitals journal June 1999
A comparison of linear scaling tight-binding methods journal May 1997
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
Calculating the density of states and optical-absorption spectra of large quantum systems by the plane-wave moments method journal April 1994
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Near-field: A finite-difference time-dependent method for simulation of electrodynamics on small scales journal August 2011
Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions journal August 2010
Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method journal August 2004
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Direct calculation of electron density in density-functional theory journal March 1991
Direct approach to density functional theory: iterative treatment using a polynomial representation of the Heaviside step function operator journal September 1995
Accurate and simple analytic representation of the electron-gas correlation energy journal June 1992
Frozen density functional approach for ab initio calculations of solvated molecules journal July 1993
Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems journal December 2012
Canonical purification of the density matrix in electronic-structure theory journal November 1998
Massively parallel density functional calculations for thousands of atoms: KKRnano journal June 2012
Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory and an Assessment of Linear System-Size Scaling Methods journal November 1997
Time-dependent quantum-mechanical methods for molecular dynamics journal April 1988
Order- N Multiple Scattering Approach to Electronic Structure Calculations journal October 1995
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Expeditious Stochastic Calculation of Multiexciton Generation Rates in Semiconductor Nanocrystals journal January 2012
Linear scaling computation of the Hartree–Fock exchange matrix journal August 1996
Chebyshev expansion methods for electronic structure calculations on large molecular systems journal December 1997
Using ONETEP for accurate and efficient density functional calculations journal September 2005
Communication: Monte Carlo calculation of the exchange energy journal August 2012
Efficient pseudopotentials for plane-wave calculations journal January 1991

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Self-Averaging Stochastic Kohn-Sham Density-Functional Theory
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