Imperial College London
Alternate

ProfessorArashMostofi

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 8154a.mostofi Website

 
 
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Location

 

Bessemer B332Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
to

97 results found

Mostofi AA, Yates JR, Pizzi G, Lee Y-S, Souza I, Vanderbilt D, Marzari Net al., 2014, An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions, COMPUTER PHYSICS COMMUNICATIONS, Vol: 185, Pages: 2309-2310, ISSN: 0010-4655

Journal article

Bell RA, Payne MC, Mostofi AA, 2014, Improving the conductance of carbon nanotube networks through resonant momentum exchange, PHYSICAL REVIEW B, Vol: 89, ISSN: 2469-9950

Journal article

Corsetti F, Mostofi AA, 2014, Negative-U properties for substitutional Au in Si, EPL, Vol: 105, ISSN: 0295-5075

Journal article

Corsetti F, Mostofi AA, 2014, A first-principles study of As doping at a disordered Si-SiO<sub>2</sub> interface, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 26, ISSN: 0953-8984

Journal article

Todorova N, Makarucha AJ, Hine NDM, Mostofi AA, Yarovsky Iet al., 2013, Dimensionality of Carbon Nanomaterials Determines the Binding and Dynamics of Amyloidogenic Peptides: Multiscale Theoretical Simulations, PLOS COMPUTATIONAL BIOLOGY, Vol: 9, ISSN: 1553-734X

Journal article

Marzari N, Mostofi AA, Yates JR, Souza I, Vanderbilt Det al., 2012, Maximally localized Wannier functions: Theory and applications, REVIEWS OF MODERN PHYSICS, Vol: 84, ISSN: 0034-6861

Journal article

O'Regan DD, Payne MC, Mostofi AA, 2012, Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities, PHYSICAL REVIEW B, Vol: 85, ISSN: 1098-0121

Journal article

O'Regan DD, Hine NDM, Payne MC, Mostofi AAet al., 2012, Linear-scaling DFT+<i>U</i> with full local orbital optimization, PHYSICAL REVIEW B, Vol: 85, ISSN: 1098-0121

Journal article

Broadbent RJ, Spencer JS, Livingston AG, Mostofi AA, Sutton APet al., 2012, A multi-scale model for polymer membranes, EUROMEMBRANE CONFERENCE 2012, Vol: 44, Pages: 489-490, ISSN: 1877-7058

Journal article

Andrinopoulos L, Hine NDM, Mostofi AA, 2011, Calculating dispersion interactions using maximally localized Wannier functions, JOURNAL OF CHEMICAL PHYSICS, Vol: 135, ISSN: 0021-9606

Journal article

Shelley M, Poilvert N, Mostofi AA, Marzari Net al., 2011, Automated quantum conductance calculations using maximally-localised Wannier functions, COMPUTER PHYSICS COMMUNICATIONS, Vol: 182, Pages: 2174-2183, ISSN: 0010-4655

Journal article

Dziedzic J, Helal HH, Skylaris C-K, Mostofi AA, Payne MCet al., 2011, Minimal parameter implicit solvent model for ab initio electronic-structure calculations, EPL, Vol: 95, ISSN: 0295-5075

Journal article

Corsetti F, Mostofi AA, 2011, System-size convergence of point defect properties: The case of the silicon vacancy, PHYSICAL REVIEW B, Vol: 84, ISSN: 1098-0121

Journal article

O'Regan DD, Payne MC, Mostofi AA, 2011, Subspace representations in <i>ab initio</i> methods for strongly correlated systems, PHYSICAL REVIEW B, Vol: 83, ISSN: 2469-9950

Journal article

Shelley M, Mostofi AA, 2011, Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures, EPL, Vol: 94, ISSN: 0295-5075

Journal article

Hine NDM, Robinson M, Haynes PD, Skylaris C-K, Payne MC, Mostofi AAet al., 2011, Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals, PHYSICAL REVIEW B, Vol: 83, ISSN: 2469-9950

Journal article

Dziedzic J, Helal HH, Mostofi AA, Skylaris C-K, Payne Met al., 2011, Minimal parameter implicit solvent model for DFT calculations, 241st National Meeting and Exposition of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

Conference paper

Skylaris C-K, Haynes PD, Mostofi AA, Hine NDM, Payne MCet al., 2011, Linear-scaling density functional theory with the ONETEP program, 241st National Meeting and Exposition of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

Conference paper

Hine NDM, Haynes PD, Mostofi AA, Payne MCet al., 2010, Linear-scaling density-functional simulations of charged point defects in Al<sub>2</sub>O<sub>3</sub> using hierarchical sparse matrix algebra, JOURNAL OF CHEMICAL PHYSICS, Vol: 133, ISSN: 0021-9606

Journal article

O'Regan DD, Hine NDM, Payne MC, Mostofi AAet al., 2010, Projector self-consistent DFT plus <i>U</i> using nonorthogonal generalized Wannier functions, PHYSICAL REVIEW B, Vol: 82, ISSN: 1098-0121

Journal article

Thonhauser T, Ceresoli D, Mostofi AA, Marzari N, Resta R, Vanderbilt Det al., 2009, A converse approach to the calculation of NMR shielding tensors, JOURNAL OF CHEMICAL PHYSICS, Vol: 131, ISSN: 0021-9606

Journal article

Hine NDM, Haynes PD, Mostofi AA, Skylaris C-K, Payne MCet al., 2009, Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP, COMPUTER PHYSICS COMMUNICATIONS, Vol: 180, Pages: 1041-1053, ISSN: 0010-4655

Journal article

Haynes PD, Skylaris CK, Mostofi AA, Payne MCet al., 2008, Density kernel optimization in the ONETEP code, J PHYS: CONDENS MATTER, Vol: 20, ISSN: 0953-8984

ONETEP is a linear scaling code for performing first-principles total energy calculations within density-functional theory (DFT). The method is based on the density-matrix formulation of DFT and involves the iterative minimization of the total energy with respect to a set of local orbitals and a density kernel. An overview is given of the kernel optimization methods proposed in the literature and implemented in ONETEP, focusing in particular on the constraints of compatibility, idempotency and normalization that must be applied. A method is proposed for locating the chemical potential which may be useful in applying the normalization constraint and analysing the electronic structure near the Fermi level.

Journal article

Haynes PD, Skylaris CK, Mostofi AA, Payne MCet al., 2008, Density kernel optimization in the ONETEP code - art. no. 294207, CECAM Workshop on Linear-Scaling AB Initio Calculation - Applications and Future Directions, Pages: 94207-94207

ONETEP is a linear scaling code for performing first-principles total energy calculations within density-functional theory (DFT). The method is based on the density-matrix formulation of DFT and involves the iterative minimization of the total energy with respect to a set of local orbitals and a density kernel. An overview is given of the kernel optimization methods proposed in the literature and implemented in ONETEP, focusing in particular on the constraints of compatibility, idempotency and normalization that must be applied. A method is proposed for locating the chemical potential which may be useful in applying the normalization constraint and analysing the electronic structure near the Fermi level.

Conference paper

Mostofi AA, Yates JR, Lee Y-S, Souza I, Vanderbilt D, Marzari Net al., 2008, wannier90: A tool for obtaining maximally-localised Wannier functions, COMPUTER PHYSICS COMMUNICATIONS, Vol: 178, Pages: 685-699, ISSN: 0010-4655

Journal article

Skylaris CK, Haynes PD, Mostofi AA, Payne MCet al., 2008, Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 20

The ONETEP program employs the single-particle density matrix reformulation of Kohn-Sham density functional theory to achieve computational cost and memory requirements which increase only linearly with the number of atoms. As the code employs a plane wave basis set (in the form of periodic sinc functions) and pseudopotentials it is able to achieve levels of accuracy and systematic improvability comparable to those of conventional cubic-scaling plane wave approaches. The code has been developed with the aim of running efficiently on a variety of parallel architectures ranging from commodity clusters with tens of processors to large national facilities with thousands of processors. Recent and ongoing studies which we are performing with ONETEP involve problems ranging from materials to biomolecules to nanostructures.

Journal article

Mostofi AA, Haynes PD, Skylaris CK, Payne MCet al., 2007, ONETEP: linear-scaling density-functional theory with plane-waves, MOLECULAR SIMULATION, Pages: 551-555

Conventional methods for atomistic simulations based on density-functional theory (DFT), such as the plane-wave (PW) pseudopotential approach, have had an immense impact on the way in which material properties are studied. In spite of this success, the system-size accessible to such techniques is limited because the algorithms scale with the cube of the number of atoms. The quest to bring to bear the predictive power of DFT calculations on ever larger systems has resulted in much recent interest in linear-scaling methods for DFT simulations. To this end we present an overview of ONETEP (Order-N Total Energy Package), our linear-scaling method based on a PW basis set, which is able to achieve the same accuracy and convergence rate as the conventional PW DFT approach. The novel features of our method which result in its success are described and results of calculations on titanium oxide clusters from the ONETEP parallel code are presented.

Conference paper

Haynes PD, Skylaris CK, Mostofi AA, Payne MCet al., 2006, ONETEP: linear-scaling density-functional theory with local orbitals and plane waves, PHYS STATUS SOLIDI B, Vol: 243, Pages: 2489-2499, ISSN: 0370-1972

Journal article

Haynes PD, Skylaris CK, Mostofi AA, Payne MCet al., 2006, Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ, CHEM PHYS LETT, Vol: 422, Pages: 345-349, ISSN: 0009-2614

Basis set superposition error (BSSE) in density-functional calculations occurs when the extended Kohn-Sham orbitals are expanded in localised basis sets. but is absent when a plane-wave basis is used. Elimination of BSSE is essential for the accurate description of intermolecular forces. Linear-scaling methods are formulated in terms of local orbitals, making plane-waves an inappropriate choice of basis. In this work the BSSE in linear-scaling methods is studied in the context of hydrogen bonds. In particular it is shown that BSSE is eliminated by optimizing the local orbitals in situ using a systematic basis set equivalent to a set of plane-waves. (c) 2006 Elsevier B.V. All rights reserved.

Journal article

Skylaris CK, Haynes PD, Mostofi AA, Payne MCet al., 2006, Implementation of linear-scaling plane wave density functional theory on parallel computers, PHYS STATUS SOLIDI B, Vol: 243, Pages: 973-988

We describe the algorithms we have developed for linear-scaling plane wave density functional calculations on parallel computers as implemented in the ONETEP program. We outline how ONETEP achieves plane wave accuracy with a computational cost which increases only linearly with the number of atoms by optimising directly the single-particle density matrix expressed in a psinc basis set. We describe in detail the novel algorithms we have developed for computing with the psinc basis set the quantities needed in the evaluation and optimisation of the total energy within our approach. For our parallel computations we use the general Message Passing Interface (MPI) library of subroutines to exchange data between processors. Accordingly, we have developed efficient schemes for distributing data and computational load to processors in a balanced manner. We describe these schemes in detail and in relation to our algorithms for computations with a psinc basis. Results of tests on different materials show that ONETEP is an efficient parallel code that should be able to take advantage of a wide range of parallel computer architectures. (c) 2006 WILEYNCH Verlag GmbH & Co. KGaA, Weinheim.

Journal article

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