arXiv subjects

Anubhab Haldar

Publications and source records attributed to Anubhab Haldar.

7 recordsLinked to original sources

arXiv2025

GEARS H: Accurate machine-learned Hamiltonians for next-generation device-scale modeling

We introduce GEARS H, a state-of-the-art machine-learning Hamiltonian framework for large-scale electronic structure simulations. Using GEARS H, we present a statistical analysis of the hole concentration induced in defective $\mathrm{WSe}_2$ interfaced with Ni-doped amorphous $\mathrm{HfO}_2$ as a function of the Ni doping rate, system density, and Se vacancy rate in 72 systems ranging from 3326 to 4160 atoms-a quantity and scale of interface electronic structure calculation beyond the reach of conventional density functional theory codes and other machine-learning-based methods. We further demonstrate the versatility of our architecture by training models for a molecular system, 2D materials with and without defects, solid solution crystals, and bulk amorphous systems with covalent and ionic bonds. The mean absolute error of the inferred Hamiltonian matrix elements from the validation set is below 2.4 meV for all of these models. GEARS H outperforms other proposed machine-learning Hamiltonian frameworks, and our results indicate that machine-learning Hamiltonian methods, starting with GEARS H, are now production-ready techniques for DFT-accuracy device-scale simulation.

cond-mat.mtrl-sci↗

arXiv2024

GPAW: An open Python package for electronic-structure calculations

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE) providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe-Salpeter Equation (BSE), variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn-Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support of GPU acceleration has been achieved with minor modifications of the GPAW code thanks to the CuPy library. We end the review with an outlook describing some future plans for GPAW.

cond-mat.mtrl-sci↗

arXiv2023

Excitation protocols for non-linear phononics in bismuth and antimony

We study the optical generation and control of coherent phonons in elemental bismuth (Bi) and antimony (Sb) using a classical equation of motion informed by first-principles calculations of the potential energy surface and the frequency-dependent macroscopic dielectric function along the zone-centered optical phonons coordinates. Using this approach, we demonstrate that phonons with the largest optomechanical couplings, also have the strongest degree of anharmonicity among the zone-centered modes, a result of the broken symmetry structural ground state of Bi and Sb. We show how this anharmonicity, explaining the light-induced phonon softening observed in experiments, prevents the application of standard phonon-amplification and annihilation protocols. We introduce a simple linearization protocol that extends the use of such protocols to the case of anharmonic phonons in broken symmetry materials, and demonstrate its efficiency at high displacement amplitudes. Our formalism and results provide a path for improving optical control in non-linear phononics.

cond-mat.mtrl-sci↗

arXiv2022

Interplay of broken symmetry and delocalized excitations in the insulating state of 1$T$-TaS$_2$

Coexistence of localized and extended excitations is central to the macroscopic properties of correlated materials. For 5d transition metal compounds, electron correlations alone generally do not lead to a metal-insulator (Mott) transition, with insulating behavior usually resulting from their coupling with magnetic ordering and/or structural distortions. 1$T$-TaS$_2$ is a prototypical example of such correlated insulating behavior, with a high-symmetry metallic phase transforming into a distorted, charge density wave (CDW) insulating state at low temperatures. The relevance of the localized electron physics at play in 3d compounds to these 5d transition metal compounds remains an open question. We resolved this standing controversy in 1$T$-TaS$_2$ combining resonant inelastic X-ray spectroscopy and first-principles calculations. We observed five electronic excitations arising from the interband transitions of the Ta 5d orbitals and the S 3p ligand state, with none of the excitations on the order of the Mott gap. These excitations cannot be explained within the framework of standard multiplet calculations that assume a localized wavefunction, but instead, are captured by a band theory framework accounting for the low symmetry of the crystal field in the CDW state. Our findings suggest that the electronic property of 1$T$-TaS$_2$ is dominated by both plasmonic quasiparticles and inter-band transitions associated with a Drude-type response, with no resonance associated with a putative Mott transition. Our discovery provides new insights into the electron localization and the onset of insulating behavior in 5d transition metal materials.

cond-mat.mtrl-sci↗

arXiv2021

Giant Optomechanical Coupling in the Charge Density Wave State of Tantalum Disulfide

We study the coupling of light and the structural order parameter in the charge density wave (CDW) state of the layered transition-metal dichalcogenide, Tantalum Disulfide ($1T-\mathrm{TaS_2}$). Using time-dependent density functional theory calculations of the dielectric properties along the distortions coordinates, we show that $1T-\mathrm{TaS_2}$ displays very large change in its dielectric function along the amplitude (Higgs) mode due to the coupling of the periodic lattice distortion with an in-plane metal-insulator transition, leading to optomechanical coupling coefficients two orders of magnitude larger than the ones of diamond and ErFeO$_3$. In addition, we derive an effective model of the light-induced dynamics, which is in quantitative agreement with experimental observations in $1T-\mathrm{TaS_2}$. We show that light-induced dynamics of the structural order parameter in $1T-\mathrm{TaS_2}$ can be deterministically controlled to engineer large third-order non-linear optical susceptibilities. Our findings suggest that CDW materials are promising active materials for non-linear optics.

cond-mat.mtrl-sci↗

arXiv2017

Compact Broadband Low-Loss Taper for Coupling to a Silicon Nitride Photonic Wire

We demonstrate an ultra-compact waveguide taper in Silicon Nitride platform. The proposed taper provides a coupling-efficiency of 95% at a length of 19.5 um in comparison to the standard linear taper of length 50 um that connects a 10 um wide waveguide to a 1 um wide photonic wire. The taper has a spectral response > 75% spanning over 800 nm and resilience to fabrication variations; >200 nm change in taper and end waveguide width varies transmission by <5%. We experimentally demonstrate taper insertion loss of <0.1 dB/transition for a taper as short as 19.5 um, and reduces the footprint of the photonic device by 50.8% compared to the standard adiabatic taper. To the best of our knowledge, the proposed taper is the shortest waveguide taper ever reported in Silicon Nitride.

physics.app-ph↗

arXiv2017

Ultra-compact low-loss broadband waveguide taper in silicon-on-insulator

A novel design of large bandwidth, fabrication tolerant, CMOS-compatible compact tapers (15 um) have been proposed and experimentally demonstrated in silicon-on-insulator. The proposed taper along with linear grating couplers for spot-size conversion exhibits no degradation in the coupling efficiency compared to a standard focusing grating in 1550 nm band. A single taper design has a broadband operation over 600 nm that can be used in O, C and L-band. The proposed compact taper is highly tolerant to fabrication variations; 80 nm change in the taper width and 200 nm in end waveguide width varies the taper transmission by <0.4 dB. The footprint of the device i.e. taper along with the linear gratings is ~ 250 μm2; this is 20X smaller than the adiabatic taper and 2X smaller than the focusing grating coupler.

physics.optics↗