58 citations · 229 across the 32 of their papers we have counts for
36 papers
What Does a Semilocal Machine-Learning Correction Actually Learn? Size-Dependent Errors across Four Parent Functionals
Abhishek Bhattacharjee, Kishan Kumar Mohanta, Subrata Jana +1
Machine-learning (ML) corrections to density functional approximations (DFAs) offer a route to improving electronic-structure predictions while retaining the efficiency of semiloca…
Adaptive Expansions of the Optimized Effective Potential in Physically Motivated Response Spaces
Gabriel Chirchir, Aditi Singh, Yan Lukashevich +4
The optimized effective potential (OEP) method provides an exact framework for incorporating orbital-dependent exchange within Kohn-Sham (KS) density-functional theory (DFT). Its p…
Symmetry-Engineered Nonlinear Hall Response and Optical Response in Strained Monolayer Janus AsTeBr
Dimple Rani, Ritesh Ranjan Badhai, Gayatri Panda +2
The nonlinear Hall effect (NLHE) enables the generation of a transverse charge current in nonmagnetic materials with broken inversion symmetry while preserving time-reversal symmet…
Nonlocal Orbital-Free Kinetic Energy Functional from the Jellium-with-Gap Model for Finite Systems
Abhishek Bhattacharjee, Subrata Jana, Szymon Smiga +1
The quasi-linear scaling of orbital-free density functional theory (OF-DFT) with system size makes it a computationally efficient alternative to conventional Kohn--Sham density fun…
Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells
Aditi Singh, Ram Dhari Pandey, Subrata Jana +3
The computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range char…
Electric-Field and Doping-Induced Non collinear Magnetic Interactions in Monolayer TiSi
Dimple Rani, Gayatri Panda, Subrata Jana +1
Two-dimensional (2D) silicides are an emerging class of materials whose magnetic and relativistic properties remain largely unexplored. Using first-principles calculations, we inve…
Anomalous Power Factor Enhancement and Local Structural Transition in Ni-Doped TiCoSb
Suman Mahakal, Pallabi Sardar, Diptasikha Das +6
We report a significant enhancement (~269%) in the power factor (PF) and a local structural transition in Ni-doped TiCoSb samples (TiCo_{1-x}Ni_xSb, (x= 0.0, 0.01, 0.02, 0.03, 0.04…
Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional
Arghya Ghosh, Subrata Jana, Manoar Hossain +3
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a c…
Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning
Aditi Singh, Subrata Jana, Lucian A. Constantin +3
Range-separated hybrid functionals (RSH) with ``ionization energy'' and/or ``optimal tuning'' of the screening parameter have proven to be among the most practical and accurate app…
Meta-GGA dielectric-dependent and range-separated screened hybrid functional for reliable prediction of material properties
Subrata Jana, Abhishek Bhattacharjee, Suman Mahakal +2
We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exch…
Accurate and efficient prediction of the band gaps and optical spectra of chalcopyrite semiconductors from a non-empirical range-separated dielectric-dependent hybrid: Comparison with many-body perturbation theory
Arghya Ghosh, Subrata Jana, Dimple Rani +3
The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Ad…
Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas
Lucian A. Constantin, Subrata Jana, Szymon Śmiga +1
The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being in principle exact in the weak-inte…
Simple and accurate screening parameters for dielectric-dependent hybrids
Subrata Jana, Arghya Ghosh, Lucian A. Constantin +1
A simple effective screening parameter for screened range-separated hybrid is constructed from the compressibility sum rule in the context of linear-response time-dependent Density…
Semilocal Meta-GGA Exchange-Correlation Approximation From Adiabatic Connection Formalism: Extent and Limitations
Subrata Jana, Szymon Smiga, Lucian A. Constantin +1
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional the…
Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals
Arghya Ghosh, Subrata Jana, Tomáš Rauch +6
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reas…
Correct and accurate polymorphic energy ordering of transition-metal monoxides obtained from semilocal and onsite-hybrid exchange-correlation approximations
Arghya Ghosh, Subrata Jana, Manish K Niranjan +5
The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density funct…
Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor
Arghya Ghosh, Subrata Jana, Manish K Niranjan +3
The correct treatment of d electrons is of prime importance in order to predict the electronic properties of the prototype chalcopyrite semiconductors. The effect of d states is li…
Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals
Fabien Tran, Jan Doumont, Leila Kalantari +8
The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential…
Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
Subrata Jana, Sushant Kumar Behera, Szymon Smiga +2
The Pauli kinetic energy enhancement factor is an important density ingredient, used to construct many meta-generalized gradient approximations (meta-GGA) exch…
A way of resolving the order-of-limit problem of Tao-Mo semilocal functional
Abhilash Patra, Subrata Jana, Prasanjit Samal
It is highlighted recently that the Tao-Mo (TM) [Phys. Rev. Lett. 117, 073001 (2016)] semilocal exchange-correlation energy functional suffers from the order-of-limit problem, whic…
Efficient yet Accurate Dispersion-Corrected Semilocal Exchange-Correlation Functionals For Non-Covalent Interactions
Abhilash Patra, Subrata Jana, Lucian A. Constantin +1
Due to several attractive features, the meta-generalized-gradient approximations (meta-GGAs) are considered to be the most advanced and potentially accurate semilocal exchange-corr…
Accurate water properties from an efficient ab-initio method
Subrata Jana, Lucian A. Constantin, Prasanjit Samal
Accurate prediction of the water properties from a low-cost ab-initio method still a foremost problem for chemists and physicist. Though density functional approaches starting from…
Improving the performance of Tao-Mo non-empirical density functional with broader applicability in quantum chemistry and material sciences
Subrata Jana, Kedar Sharma, Prasanjit Samal
A revised version of the semilocal exchange-correlation functional [Phys. Rev. Lett. 117, 073001 (2016)] (TM) is proposed by incorporating the modifications to its correlation cont…
Renormalization group analysis of weakly interacting van der Waals Fermi system
Sushant Kumar Behera, Madhavi Ahalawat, Subrata Jana +2
Weak-coupling phenomena of the two-dimensional Hubbard model is gaining momentum as a new interesting research field due to its extraordinarily rich behavior as a function of the c…