相关论文: Connection between charge transfer and alloying co…
Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…
With increasing demand for accurate calculation of isotope shifts of atomic systems for fundamental and nuclear structure research, an analytic energy derivative approach is presented in the relativistic coupled-cluster theory framework to…
Searches of neutrinoless double-beta decay require information on the value of the nuclear matrix elements that rule the process to plan and interpret experiments. At present, however, even the matrix elements obtained with the most…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
Charge transfer between hyperthermal alkali atoms and metallic scattering surfaces is an experimental and theoretical arena for many-body interactions. To model new facets, we use a generalized time-dependent Newns-Anderson Hamiltonian…
Interfaces formed by two different organic semiconductors often exhibit a large conductivity, originating from transfer of charge between the constituent materials. The precise mechanisms driving charge transfer and determining its…
We have carried out a thorough benchmark of the FDE-ET method for calculating hole transfer couplings. We have considered 10 exchange-correlation functionals, 3 non-additive kinetic energy functionals and 3 basis sets. Overall, we conclude…
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…
The transfer of quantum information between many-qubit states is a subject of fundamental importance in quantum science and technology. We consider entanglement swapping in critical quantum spin chains, where the entanglement between the…
A quasi one-dimensional layered material, CuTe undergoes a charge density wave (CDW) transition in Te chains with a modulation vector of $q_{CDW}=(0.4, 0.0, 0.5)$. Despite the clear experimental evidence for the CDW, the theoretical…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
Organic semiconductors offer an unprecedented flexibility to control the electronic state of interfacial electronic systems. Here we present a first step in realizing organic charge transfer interfaces that combine both a large electrical…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
In a counter-ion only charged fluid, Coulomb coupling is quantified by a single dimensionless parameter. Yet, the theoretical treatment of moderately to strongly coupled charged fluids is a difficult task, central to the understanding of a…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
The charged-particle multiplicity distribution and the transverse-energy distribution measured in heavy-ion collisions at top RHIC and LHC energies are described using the two-component model approach based on a convolution of the Monte…
We study the density estimation problem with observations generated by certain dynamical systems that admit a unique underlying invariant Lebesgue density. Observations drawn from dynamical systems are not independent and moreover, usual…
The alignment of molecular levels with the Fermi energy in single molecule junctions is a crucial factor in determining their conductance or the observability of quantum interference effects. In the present study which is based on density…
We investigate the electronic density redistribution of rotated bilayer graphene under a perpendicular electric field, showing that the layers are actually coupled even for large angles. This layer-layer coupling is evidenced by the charge…
The electric field control of functional properties is a crucial goal in oxide-based electronics. Non-volatile switching between different resistivity or magnetic states in an oxide channel can be achieved through charge accumulation or…