Full Text Journal Articles by
Author Abhilash Patra

Advertisement

Find full text journal articles








Efficient yet accurate dispersion-corrected semilocal exchange-correlation functionals for non-covalent interactions.

Abhilash Patra, Subrata Jana, Lucian A Constantin, Prasanjit Samal,

The meta-generalized-gradient approximation (meta-GGA) of the exchange-correlation energy functional can provide appealing performance for the wide range of quantum chemistry and solid-state properties. So far, several meta-GGAs are proposed by fitting to the test sets or/and satisfying as many as known exact constraints. Although the density overlap is treated by ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2020, 153(8):084117]

Cited: 0 times

View full text PDF listing >>



Improved transition metal surface energies from a generalized gradient approximation developed for quasi two-dimensional systems.

Abhilash Patra, Subrata Jana, Lucian A Constantin, Letizia Chiodo, Prasanjit Samal,

Nonuniform density scaling in the quasi-two-dimensional (quasi-2D) regime is an important and challenging aspect of the density functional theory. Semilocal exchange-correlation energy functionals, developed by solving the dimensional crossover criterion in the quasi-2D regime, have great theoretical and practical importance. However, the only semilocal generalized gradient approximation (GGA) that has ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2020, 152(15):151101]

Cited: 0 times

View full text PDF listing >>



Advertisement

Adiabatic connection in density functional theory in two-dimensions: A semi-analytic wavefunction based study for two-electron atomic systems.

Rabeet Singh, Bikash Patra, Abhilash Patra, Manoj K Harbola, Prasanjit Samal,

This work focuses on studying the adiabatic-connection in density functional theory in two dimensions. It employs a recently developed accurate form of wavefunction for two-electron systems. The explicit semianalytic form of the wavefunction makes it possible to calculate ground state wavefunctions, energies, densities, and the resulting properties for the scaled ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2019, 151(20):204104]

Cited: 0 times

View full text PDF listing >>



Performance of Tao-Mo Semilocal Functional with rVV10 Dispersion-Correction: Influence of Different Correlation.

Abhilash Patra, Subrata Jana, Prasanjit Samal,

We construct van der Waals corrected semilocal density functionals based on the Tao-Mo (TM) (Phys. Rev. Lett. 2016, 117, 073001) metageneralized gradient approximation combined with the revised Vydrov-Voorhis (rVV10) long-range correlation. We found that the combination of TM (TM exchange with TM correlation) and TMTPSS (TM exchange with TPSS correlation) ... Read more >>

J Phys Chem A (The journal of physical chemistry. A)
[2019, 123(49):10582-10593]

Cited: 0 times

View full text PDF listing >>



Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response.

Subrata Jana, Abhilash Patra, Lucian A Constantin, Prasanjit Samal,

Due to their quantitative accuracy and ability to solve several difficulties, screened range-separated hybrid exchange-correlation functionals are now a standard approach for ab initio simulation of condensed matter systems. However, the screened range-separated hybrid functionals proposed so far are biased either toward compact or slowly varying densities. In this paper, ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2020, 152(4):044111]

Cited: 0 times

View full text PDF listing >>



Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids.

Abhilash Patra, Subrata Jana, Hemanadhan Myneni, Prasanjit Samal,

It is well known that the modified semilocal exchange potentials explicitly designed for the study of solid-state band gaps are very successful in describing these properties. These exchange potentials are in principle designed either from a spherically averaged exchange hole or by satisfying the exact asymptotic conditions. In this present ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2019, 21(35):19639-19650]

Cited: 0 times

View full text PDF listing >>



Efficient lattice constants and energy bandgaps for condensed systems from a meta-GGA level screened range-separated hybrid functional.

Subrata Jana, Abhilash Patra, Prasanjit Samal,

A meta-generalized gradient approximation (meta-GGA) level screened hybrid functional is developed for the solid-state electronic structure calculations. Assessment of the proposed functional for the solid-state lattice constants and bandgaps indicates that it is quite efficient in describing those properties. Specifically, the improvement in the bandgap performance of the presently proposed ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2018, 149(9):094105]

Cited: 1 time

View full text PDF listing >>



Assessing the performance of the Tao-Mo semilocal density functional in the projector-augmented-wave method.

Subrata Jana, Abhilash Patra, Prasanjit Samal,

We assess the performance of the recently proposed Tao-Mo (TM) semilocal exchange-correlation functional [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] using the projector-augmented-wave method with the plane wave basis set. The meta-generalized gradient approximation level semilocal functional constructed by Tao-Mo is an all-purpose exchange-correlation functional for ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2018, 149(4):044120]

Cited: 3 times

View full text PDF listing >>



Inhomogeneity induced and appropriately parameterized semilocal exchange and correlation energy functionals in two-dimensions.

Abhilash Patra, Subrata Jana, Prasanjit Samal,

The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate techniques to design semilocal exchange energy functionals in two-dimensional density functional formalism. The exchange holes modeled using DME possess unique features that make it a superior entity. Parameterized ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2018, 148(13):134117]

Cited: 0 times

View full text PDF listing >>



A Parameter-Free Semilocal Exchange Energy Functional for Two-Dimensional Quantum Systems.

Abhilash Patra, Subrata Jana, Prasanjit Samal,

The method of constructing semilocal density functional for exchange in two dimensions using one of the premier approaches, i.e., density matrix expansion, is revisited, and an accurate functional is constructed. The form of the functional is quite simple and includes no adjustable semiempirical parameters. In it, the kinetic energy dependent ... Read more >>

J Phys Chem A (The journal of physical chemistry. A)
[2018, 122(13):3455-3461]

Cited: 0 times

View full text PDF listing >>





Advertisement

Disclaimer
0.6407 s