58 citations · 186 across the 6 of their papers we have counts for
6 papers
Machine-Learned Potential Energy Surfaces for Free Sodium Clusters with Density Functional Accuracy: Applications to Melting
Balasaheb J. Nagare, Sajeev Chacko, Dilip. G. Kanhere
Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodiu…
Building clusters atom by atom: from local order to global order
Seyed Mohammad Ghazi, Shahab Zorriasatein, D. G. Kanhere
We have carried out extensive density functional calculations for series of sodium clusters ranging from =10 to 147 and have obtained 13000 distinct isomers…
First principles investigation of finite-temperature behavior in small sodium clusters
Mal-Soon Lee, S. Chacko, D. G. Kanhere
A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters, Na_n, in the size range of n= 8 to 50 are carried out. The simulations are perf…
Evolution in the structural and bonding properties of Aluminum-Lithium clusters
S. Chacko, D. G. Kanhere, V. V. Paranjape
We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin (=1-11), Al, Al, AlLi, Al$…
Thermodynamics of Na_8 and Na_{20} clusters studied with ab-initio electronic structure methods
Abhijat Vichare, D. G. Kanhere, S. A. Blundell
We study the thermodynamics of Na_8 and Na_{20} clusters using multiple-histogram methods and an ab initio treatment of the valence electrons within density functional theory. We c…
Ab initio molecular dynamics using density based energy functionals: application to ground state geometries of some small clusters
Dinesh Nehete, Vaishali Shah, D. G. Kanhere
The ground state geometries of some small clusters have been obtained via ab initio molecular dynamical simulations by employing density based energy functionals. The approximate k…