Theoretical Sciences Unit (TSU): Recent submissions

  • Kinetic and Thermodynamic Fragilities of Square Well Fluids with Tunable Barriers to Bond Breaking 
    Parmar, Anshul D. S.; Sastry, Srikanth (American Chemical Society, 2015)
    An understanding of the origin of fragility, which the rapidity of change of viscosity and related dynamical quantities, has been sought by a variety of approaches over the years. Within the framework of the Adam Gibbs ...
  • Free volume under shear 
    Maiti, Moumita; Vinutha, H. A.; Sastry, Srikanth; Heussinger, Claus (American Institute of Physics, 2015)
    Using an athermal quasistatic simulation protocol, we study the distribution of free volumes in sheared hard-particle packings close to, but below, the random-close packing threshold. We show that under shear, and independent ...
  • Accuracy of Current All-Atom Force-Fields in Modeling Protein Disordered States 
    Palazzesi, Ferruccio; Prakash, Meher K.; Bonomi, Massimiliano; Barducci, Alessandro (American Chemical Society, 2015)
    Molecular Dynamics (MD) plays a fundamental role in characterizing protein disordered states that are emerging as crucial actors in many biological processes. Here we assess the accuracy of three current force-fields in ...
  • Effect of drift, selection and recombination on the equilibrium frequency of deleterious mutations 
    John, Sona; Jain, Kavita (Academic Press Ltd- Elsevier Science Ltd, 2015)
    We study the stationary state of a population evolving under the action of random genetic drift, selection and recombination in which both deleterious and reverse beneficial mutations can occur. We find that the equilibrium ...
  • Response of Polygenic Traits Under Stabilizing Selection and Mutation When Loci Have Unequal Effects 
    Jain, Kavita; Stephan, Wolfgang (Genetics Society of America, 2015)
    We consider an infinitely large population under stabilizing selection and mutation in which the allelic effects determining a polygenic trait vary between loci. We obtain analytical expressions for the stationary genetic ...
  • Real eigenvalues of non-Gaussian random matrices and their products 
    Hameed, Sajna; Jain, Kavita; Lakshminarayan, Arul (IOP Publishing Ltd, 2015)
    We study the properties of the eigenvalues of real random matrices and their products. It is known that when the matrix elements are Gaussian-distributed independent random variables, the fraction of real eigenvalues tends ...
  • Random Local Attraction Driven Metal-Superconductor Transition 
    Kamar, Naushad Ahmad; Vidhyadhiraja, N. S. (Physical Society of Japan, 2015)
    In this paper, we investigate the disordered attractive Hubbard model by combining dynamical mean field theory, coherent potential approximation and iterated perturbation theory for superconductivity as an impurity solver. ...
  • Spectral changes in layered f-electron systems induced by Kondo hole substitution in the boundary layer 
    Sen, Sudeshna; Moreno, J.; Jarrell, M.; Vidhyadhiraja, N. S. (American Physical Society, 2015)
    We investigate the effect of disorder on the dynamical spectrum of layered f-electron systems. With random dilution of f sites in a single Kondo insulating layer, we explore the range and extent to which Kondo hole incoherence ...
  • Finite-cluster typical medium theory for disordered electronic systems 
    Ekuma, C. E.; Moore, C.; Terletska, H.; Tam, K. -M.; Moreno, J.; Jarrell, M.; Vidhyadhiraja, N. S. (American Physical Society, 2015)
    We use the recently developed typical medium dynamical cluster (TMDCA) approach [Ekuma et al., Phys. Rev. B 89, 081107 (2014)] to perform a detailed study of the Anderson localization transition in three dimensions for the ...
  • Metal-insulator transition in a weakly interacting disordered electron system 
    Ekuma, C. E.; Yang, S. -X.; Terletska, H.; Tam, K. -M.; Vidhyadhiraja, N. S.; Moreno, J.; Jarrell, M. (American Physical Society, 2015)
    The interplay of interactions and disorder is studied using the Anderson-Hubbard model within the typical medium dynamical cluster approximation. Treating the interacting, nonlocal cluster self-energy [Sigma(c)[(g) over ...
  • Substrate doping: A strategy for enhancing reactivity on gold nanocatalysts by tuning sp bands 
    Mammen, Nisha; de Gironcoli, Stefano; Narasimhan, Shobhana (American Institute of Physics, 2015)
    We suggest that the reactivity of Au nanocatalysts can be greatly increased by doping the oxide substrate on which they are placed with an electron donor. To demonstrate this, we perform density functional theory calculations ...
  • Graphene oxide as an optimal candidate material for methane storage 
    Chouhan, Rajiv K.; Ulman, Kanchan; Narasimhan, Shobhana (American Institute of Physics, 2015)
    Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that ...
  • Change of cobalt magnetic anisotropy and spin polarization with alkanethiolates self-assembled monolayers 
    Campiglio, Paolo; Breitwieser, Romain; Repain, Vincent; Guitteny, Solene; Chacon, Cyril; Bellec, Amandine; Lagoute, Jerome; Girard, Yann; Rousset, Sylvie; Sassella, Adele; Imam, Mighfar; Narasimhan, Shobhana (IOP Publishing Ltd, 2015)
    We demonstrate that the deposition of a self-assembled monolayer of alkanethiolates on a 1 nm thick cobalt ultrathin film grown on Au(111) induces a spin reorientation transition from in-plane to out-of-plane magnetization. ...
  • Structure of Cr monolayer on Ag(001): A buried two-dimensional c(2 x 2) antiferromagnet 
    Das, Jayanta; Biswas, Sananda; Kundu, Asish K.; Narasimhan, Shobhana; Menon, Krishnakumar S. R. (American Physical Society, 2015)
    The growth, morphology, and magnetic structure of ultrathin Cr films grown on a Ag(001) substrate are studied using low-energy electron diffraction (LEED), angle-resolved photoemission spectroscopy (ARPES), and ab initio ...
  • Phase transition dynamics in fluids: equilibrium to nonequilibrium 
    Roy, Sutapa (Jawaharlal Nehru Centre for Advanced Scientific ResearchTheoretical Sciences Unit (TSU), 2013-07)
    Phenomena related to phase transitions are nontrivial, understanding of which is of fundamental importance. This thesis deals with dynamics in fluids at and around phase transitions in equilibrium as well as nonequilib ...
  • Liquid–liquid phase transition in supercooled silicon 
    Vasisht, Vishwas V.; Srikanth Sastry (Wiley, 2015-04-17)
  • First-principles study of a few pnictide superconductors and surface states of a topological insulator 
    Mondal, Wasim Raja (Jawaharlal Nehru Centre for Advanced Scientific ResearchTheoretical Sciences Unit (TSU), 2014-09-22)
    Superconductivity is an exciting phenomenon of current flow with zero resistance. Besides the zero resistance, the superconducting material has a few exotic properties: (1) in the presence of the magnetic field from the ...
  • Exploring electronic structure of a few biomolecules and graphitic materials 
    Manna, Arun Kumar (Jawaharlal Nehru Centre for Advanced Scientific ResearchTheoretical Sciences Unit (TSU), 2014-09-22)
    Biomolecules are a class of soft-materials, which are considered to be essestial for controlling various physiological functions in all living organisms. Deoxyribonucleic acid (DNA) and Ribonucleic acid (RNA), the most ...
  • First-principles analysis of functional oxides and metal organic frameworks 
    Hegde, Vinay Ishwar (JNCASRTheoretical Sciences Unit (TSU), 2014-09-22)
    Our quality of life is increasingly dependent on the advances in technology, which is in turn often furthered (impeded) by the (lack of) advances in materials. During and immediately following the industrial revolution ...
  • Phase behaviour of supercooled liquid silicon 
    Vasisht, Vishwas V. (Jawaharlal Nehru Centre for Advanced Scientific Research, BengaluruTheoretical Sciences Unit (TSU), 2013-03)
    Silicon, the second most abundant element in the earth’s crust, is ubiquitous in the form of silica and silicates in the natural world. In the elemental form, it is an essential component of the semiconductor technology. ...

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