相关论文: Partition potential for hydrogen-bonding in formic…
Fragment partitions of fragmenting hot nuclei produced in central and semiperipheral collisions have been compared in the excitation energy region 4-10 MeV per nucleon where radial collective expansion takes place. It is shown that, for a…
Atomistic calculations were carried out to investigate the mechanical properties of Pd crystals as a combined function of structural defects, hydrogen concentration and high temperature. These factors are found to individually induce…
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…
We compare the classification of the electron bands in graphene, obtained by group theory algebra in the framework of tight-binding model (TBM), with that calculated in the density-functional theory (DFT) framework. Identification in the…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
In granular media, the presence of even small amounts of interparticle cohesion manifests as an increase in the bulk strength and stiffness, effects that are typically associated with an increase in the average number of constraints per…
We report quadruple configuration interaction calculations within the extended Pariser$-$Parr$-$Pople Hamiltonian on the excited states of aggregates of polyenes, crystalline acenes, and covalently linked dimers of acene molecules. We…
Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The {\it ab initio} molecular dynamics method (AIMD), based on…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…
Density functional theory (DFT) calculations have been performed for the high-spin (HS) and low-spin (LS) isomers of a series of iron(II) spin crossover complexes with nitrogen ligands. The calculated charge densities have been analyzed in…
Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in…
We study the ground state properties of interacting Fermi gases in the dilute regime, in three dimensions. We compute the ground state energy of the system, for positive interaction potentials. We recover a well-known expression for the…
We present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere…
3He atoms dissolved in superfluid 4He may form dimers (3He)2 in two-dimensional geometries. We study dimer formation in films of dilute 3He-4He mixture. After designing a schematic 3He-3He interaction potential we calculate the dimer…
The strong bending of polymers is poorly understood. We propose a general quantitative framework of polymer bending that includes both the weak and strong bending regimes on the same footing, based on a single general physical principle. As…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
The most important characteristics of the fragmentation of heterogeneous solids is that the mass (size) distribution of pieces is described by a power law functional form. The exponent of the distribution displays a high degree of…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…
Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties, and require solving the…