Quantum Simulation - DFT

Performance of density functionals for excited-state properties of isolated chromophores and exciplexes: Emission spectra, solvatochromic shifts, and charge-transfer character, Abhilash Patra, George Baffour Pipim, Anna I Krylov, Shaama Mallikarjun Sharada, Journal of Chemical Theory and Computation, 20, 6, 2520–2537 (2024).

Simulating Excited-State Complex Ensembles: Fluorescence and Solvatochromism in Amine-Arene Exciplexes, Abhilash Patra, Anna I. Krylov, Shaama Mallikarjun Sharada, The Journal of Chemical Physics, 159, 064101 (2023).

Recent Advances toward Efficient Calculation of Higher Nuclear Derivatives in Quantum Chemistry, Selin Bac, Abhilash Patra, Kareesa J Kron, Shaama Mallikarjun Sharada, The Journal of Physical Chemistry A, 126, 43, 7795–7805 (2022).

Accurate band gaps from exchange potentials designed from cuspless hydrogen exchange hole model, Abhilash  Patra, Bikash  Patra,  and  Prasanjit  Samal. Physical Chemistry Chemical Physics, 24 (22), 13633-13640 (2022).

Phase evolution in thermally annealed Ni/Bi multilayers studied by X-ray absorption spectroscopy, Bidyadhar Das, Madhusmita Sahoo, Abhilash Patra, Ashok K. Yadav, S. N. Jha, P. Samal, K.Senapati, and Pratap K Sahoo, The Journal of Physics: Condensed Matter. Physical Chemistry Chemical Physics, 24 (7), 4415-4424 (2022).

Band gap of two-dimensional materials: thorough assessment of modern exchange-correlation functionals, Fabien Tran, Jan Doumont, Leila Kalantari, Peter Blaha, Tomáš Rauch, Pedro Borlido, Silvana Botti, Miguel AL Marques, Abhilash Patra, Subrata Jana, Prasanjit Samal, The Journal of Chemical Physics, 155 (10), 104103 (2021).

Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals, Abhilash Patra, Subrata Jana, Prasanjit Samal, Fabien Tran, Leila Kalantari, Jan Doumont, and Peter Blaha, The Journal of Physical Chemistry C, 125, 20, 11206 (2021).

Insights from the density functional performance of water and water–solid interactions: SCAN in relation to other meta-GGAs, Subrata Jana, Abhilash Patra, Szymon Śmiga, Lucian A Constantin, Prasanjit Samal, The Journal of Chemical Physics, 153, 214116 (2020)

A way of resolving the order-of-limit problem of Tao-Mo semilocal functional, Abhilash Patra, Subrata Jana and Prasanjit Samal, The Journal of chemical physics, 153 (18), 184112 (2020.)

Efficient yet accurate dispersion-corrected semilocal exchange-correlation functionals for non-covalent interactions, Abhilash Patra, Subrata Jana, Lucian A Constantin, Prasanjit Samal, The Journal of Chemical Physics,  153, 084117 (2020)

Electronic band structure of layers within meta generalized gradient approximation of density functionals. Abhilash Patra, Bikash Patra, Lucian A. Constantin, and Prasanjit Samal, Physical Review B, 102 (4), 045135 (2020).

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, The Journal of Chemical Physics, 152, 151101 (2020).

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, The Journal of chemical physics, 152, 044111 (2020).

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, The Journal of chemical physics,  151, 204104 (2019).

 Performance of Tao-Mo Semilocal Functional with rVV10 Dispersion-Correction: Influence of Different Correlation. Abhilash Patra, Subrata Jana, and Prasanjit Samal, The Journal of Physical Chemistry A, 123 (49), 10582 (2019).

 Long-range screened hybrid-functional theory satisfying the local-density linear response. Subrata Jana, Abhilash Patra, Lucian A. Constantin, Hemanadhan Myneni and Prasanjit Samal, Physical Review A, 99 (4), 042515 (2019).

Colle-Salvetti type correlation functionals for two-dimensional quantum dot systems. Abhilash Patra and Prasanjit Samal, Chemical Physics Letters, 720, 70-75 (2019).

 Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids. Abhilash Patra, Subrata Jana, Hemanadhan Myneni, and Prasanjit Samal, Physical Chemistry Chemical Physics, 21 (35), 19639 (2019).

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, The Journal of chemical physics, 149, 094105 (2018).

Assessing the performance of the Tao-Mo semilocal density functional in the projector-augmented-wave method, Subrata Jana, Abhilash Patra, Prasanjit Samal, The Journal of chemical physics, 149, 044120 (2018)

Inhomogeneity induced and appropriately parameterized semilocal exchange and correlation energy functionals in two dimensions. Abhilash Patra, Subrata Jana, and Prasanjit Samal, The Journal of Chemical Physics, 148, 134117 (2018).

 A parameter-free semilocal exchange energy functional for two-dimensional quantum systems. Abhilash Patra, Subrata Jana, and Prasanjit Samal, The Journal of Physical Chemistry A, 122(13), 3455 (2018).

 Gradient approximated exchange energy functionals with improved performances for two-dimensional quantum dot systems, Subrata Jana, Abhilash Patra, Prasanjit Samal, Physica E: Low-dimensional Systems and Nanostructures, 97, 268-276, (2018).