相关论文: ${\it Ab \: initio}$ density-functional studies of…
In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…
Spectroscopic properties of low-lying states and cluster structures in $^{12}$C are analyzed in a "beyond mean-field framework" based on global energy density functionals (EDFs). To build symmetry-conserving collective states,…
The defining characteristic of hole-doped cuprates is $d$-wave high temperature superconductivity. However, intense theoretical interest is now focused on whether a pair density wave state (PDW) could coexist with cuprate superconductivity…
The mechanical properties of Cu-Ti alloys have been characterized extensively through experimental studies. However, a detailed understanding of why the strength of Cu increases after a small fraction of Ti atoms is added to the alloy is…
A quantum-mechanical (QM) method rooted on density functional theory (DFT) has been employed to determine conformations of the methane-thiosulfonate spin label (MTSL) attached to a fragment extracted from the activation loop of Aurora-A…
Multi-dimensional constrained covariant density functional theories were developed recently. In these theories, all shape degrees of freedom \beta_{\lambda\mu} deformations with even \mu are allowed, e.g., \beta_{20}, \beta_{22},…
The determination of the most stable structures of metal clusters supported at solid surfaces by computer simulations represents a formidable challenge due to the complexity of the potential-energy surface. Here we combine a…
Density Functional Theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
The recent experimental characterization of B80- via photoelectron spectroscopy stimulated renewed interest in exploring B80 clusters. Here, a D3h-symmetric B80 bilayer structure has been proposed using density functional theory…
We employ the constrained density functional theory to investigate cluster phenomena for the $^{12}$C nucleus. The proton and neutron densities are generated from the placement of three $^{4}$He nuclei (alpha particles) geometrically. These…
Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and structure of this supercritical fluid is a prerequisite to…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
The recent experimental claim of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) has ignited substantial research interest in both experimental and theoretical domains. Previous density functional…
We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…
Hydrogen embrittlement is a prime cause of several degradation effects in metals. Since grain boundaries (GBs) act efficiently as sinks for hydrogen atoms, H is thought to segregate in these regions, affecting the local formation of…
We explore the structure of the ground state of $^{20}$Ne by investigating various density profiles. Four candidates for the ground state configurations, (a) $j$-$j$ coupling and (b) SU(3) shell model and (c) $5\alpha$ and (d) $^{16}{\rm…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
We report using density functional theory (DFT), the ground-state properties of the recently synthesized and characterized Sr$_3$[C$_2$N]$_2$ crystal. The nearly colorless, centrosymmetric Sr$_3$[C$_2$N]$_2$ crystallizes in a monoclinic…
Currently, there is a growing interest in the development of a new hierarchy of methods based on the concept of seniority, which has been introduced quite recently in quantum chemistry. Despite the enormous potential of these methods, the…