相关论文: Partition potential for hydrogen-bonding in formic…

We propose an algorithm, that scales with the fifth power of the system size, for computing the second-order dispersion energy for monomers described with multiconfigurational wave functions. This scaling can be achieved when the number of…

Various unique physical, chemical, mechanical and electronic properties of carbon nanotube (CNT) make it very useful materials for diverse potential application in many fields. Experimentally synthesized CNTs are generally found in bundle…

We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…

The thermodynamics of a homopolymeric chain with both Van der Waals and highly-directional hydrogen bond interaction is studied. The effect of hydrogen bonds is to reduce dramatically the entropy of low-lying states and to give raise to…

We develop an Effective Field Theory (EFT) for a system with three distinguishable atomic species and present a variational calculation of the two and three-body binding energies in vacuum and in the presence of a single Fermi sea.…

Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…

Molecular dimers are widely utilized as a tool to investigate the structure-property relationships behind the complex photophysical processes of condensed-phase systems, where structural tuning remains a challenge. This approach often…

Due to the severe self-interaction errors associated with some density functional approximations, conventional density functionals often fail to dissociate the hemibonded structure of water dimer radical cation (H2O)2+ into the correct…

We consider finite discrete systems consisting of two different atomic types and investigate ground-state configurations for configurational energies featuring two-body short-ranged particle interactions. The atomic potentials favor some…

We present density functional theory calculations of the binding energies of one, two and three fluorine adatoms on the same side of monolayer graphene. We show that fluorine dimers on graphene in a spin-singlet state are stable against…

The transport of a dimer, consisting of two Brownian particles bounded by a harmonic potential, moving on a periodic substrate is investigated both numerically and analytically. The mobility and diffusion of the dimer center of mass present…

The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second…

We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the dielectric response of a sub-nanometer dielectric under…

Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…

We study the ground--state shell correction energy of a fermionic gas in a mean--field approximation. Considering the particular case of 3D harmonic trapping potentials, we show the rich variety of different behaviors (erratic, regular,…

The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…

Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…

Common density-matrix functionals, the M\"uller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows to model the bond dissociation problem and the transition from the weakly to the strongly…

We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, $[{E_\text{AB}…

Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…