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Author Prasanjit Samal

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Correction: Long-range corrected density functional through the density matrix expansion based semilocal exchange hole.

Bikash Patra, Subrata Jana, Prasanjit Samal,

Correction for 'Long-range corrected density functional through the density matrix expansion based semilocal exchange hole' by Bikash Patra et al., Phys. Chem. Chem. Phys., 2018, 20, 8991-8998. ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2019, 21(39):22158]

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Screened hybrid meta-GGA exchange-correlation functionals for extended systems.

Subrata Jana, Prasanjit Samal,

Screened Hartree-Fock exchange integrated with semilocal exchange-correlation functionals often proficiently predict several solid-state properties. This is due to the inclusion of the desired non-locality within the density functional approximations. The screened Hartree-Fock is included within the semilocal functional to compensate the short-range semilocal part which is subtracted from the base ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2019, 21(6):3002-3015]

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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]

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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]

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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 is still a foremost problem for chemists and physicists. Although density functional approaches starting from semilocal to hybrid exchange-correlation functionals are tested, they are not efficiently performing for all the properties together, especially considering energies, conformal ranking, structures, ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2020, 16(2):974-987]

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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]

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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]

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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]

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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]

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Improving the Performance of Tao-Mo Non-empirical Density Functional with Broader Applicability in Quantum Chemistry and Materials Science.

Subrata Jana, Kedar Sharma, Prasanjit Samal,

A revised version of the semilocal exchange-correlation functional [Tao, J.; Mo, Y. Phys. Rev. Lett. 2016, 117, 073001] (TM) is proposed by incorporating the modifications to its correlation content obtained from the full high-density second-order gradient expansion as proposed in the case of the revised Tao-Perdew-Staroverov-Scuseria (revTPSS) [Perdew, J. P.; ... Read more >>

J Phys Chem A (The journal of physical chemistry. A)
[2019, 123(29):6356-6369]

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Assessing the performance of the recent meta-GGA density functionals for describing the lattice constants, bulk moduli, and cohesive energies of alkali, alkaline-earth, and transition metals.

Subrata Jana, Kedar Sharma, Prasanjit Samal,

The bulk properties such as lattice constants, bulk moduli, and cohesive energies of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation) level semilocal exchange-correlation functionals. To establish the applicability, broadness, and accuracy of meta-GGA functionals, we also put the results ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2018, 149(16):164703]

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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

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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

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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]

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Exploration of near the origin and the asymptotic behaviors of the Kohn-Sham kinetic energy density for two-dimensional quantum dot systems with parabolic confinement.

Subrata Jana, Prasanjit Samal,

The behaviors of the positive definite Kohn-Sham kinetic energy density near the origin and at the asymptotic region play a major role in designing meta-generalized gradient approximations (meta-GGAs) for exchange in low-dimensional quantum systems. It is shown that near the origin of the parabolic quantum dot, the Kohn-Sham kinetic energy ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2018, 148(2):024111]

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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]

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Long-range corrected density functional through the density matrix expansion based semilocal exchange hole.

Bikash Patra, Subrata Jana, Prasanjit Samal,

The exchange hole, which is one of the principal constituents of the density functional formalism, can be used to design accurate range-separated hybrid functionals in association with appropriate correlation. In this regard, the exchange hole derived from the density matrix expansion has gained attention due to its fulfillment of some ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2018, 20(13):8991-8998]

Cited: 3 times

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A meta-GGA level screened range-separated hybrid functional by employing short range Hartree-Fock with a long range semilocal functional.

Subrata Jana, Prasanjit Samal,

The range-separated hybrid density functionals are very successful in describing a wide range of molecular and solid-state properties accurately. In principle, such functionals are designed from spherically averaged or system averaged as well as reverse engineered exchange holes. In the present attempt, the screened range-separated hybrid functional scheme has been ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2018, 20(13):8999-9005]

Cited: 2 times

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Semilocal Exchange Energy Functional for Two-Dimensional Quantum Systems: A Step Beyond Generalized Gradient Approximations.

Subrata Jana, Prasanjit Samal,

Semilocal density functionals for the exchange-correlation energy of electrons are extensively used as they produce realistic and accurate results for finite and extended systems. The choice of techniques plays a crucial role in constructing such functionals of improved accuracy and efficiency. An accurate and efficient semilocal exchange energy functional in ... Read more >>

J Phys Chem A (The journal of physical chemistry. A)
[2017, 121(25):4804-4811]

Cited: 2 times

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