Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems

We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the method including the truncation of the orbital space and integration of the amplitude equations are tested on some simple systems, and we provide some guidelines for applying the method in practice. The method is then applied to the 1D Hubbard model, the uniform electron gas (UEG) at warm, dense conditions, and some simple materials. The performance of model systems at high temperatures is encouraging: for the one-dimensional Hubbard model, FT-CCSD provides a qualitatively accurate description of finite-temperature correlation effects even at U = 8, and it allows for the computation of systematically improvable exchange–correlation energies of the warm, dense UEG over a wide range of conditions. We highlight the obstacles that remain in using the method for realistic ab initio calculations on materials

Illustrating Electric Conductivity Using the Particle-in-a-Box Model: Quantum Superposition is the Key

Most of the textbooks explaining electric conductivity in the context of quantum mechanics provide either incomplete or semi-classical explanations that are not connected with the elementary concepts of quantum mechanics. We illustrate the conduction phenomena using the simplest model system in quantum dynamics, a particle in a box (PIB). To induce the particle dynamics, a linear potential tilting the bottom of the box is introduced, which is equivalent to imposing a constant electric field for a charged particle. Although the PIB model represents a closed system that cannot have a flow of electrons through the system, we consider the oscillatory dynamics of the particle probability density as the analogue of the electric current. Relating the amplitude and other parameters of the particle oscillatory dynamics with the gap between the ground and excited states of the PIB model allows us to demonstrate one of the most basic dependencies of electric conductivity on the valence-conduction band gap of the material

Seeing many-body effects in single- and few-layer graphene: Observation of two-dimensional saddle-point excitons

Significant excitonic effects were observed in graphene by measuring its optical conductivity in a broad spectral range including the two-dimensional {\pi}-band saddle-point singularities in the electronic structure. The strong electron-hole interactions manifest themselves in an asymmetric resonance peaked at 4.62 eV, which is red-shifted by nearly 600 meV from the value predicted by ab-initio GW calculations for the band-to-band transitions. The observed excitonic resonance is explained within a phenomenological model as a Fano interference of a strongly coupled excitonic state and a band continuum. Our experiment also showed a weak dependence of the excitonic resonance in few-layer graphene on layer thickness. This result reflects the effective cancellation of the increasingly screened repulsive electron-electron (e-e) and attractive electron-hole (e-h) interactions.Comment: 9 pages, 3 figures, In PR

Theoretical prediction of magnetic exchange coupling constants from broken-symmetry coupled cluster calculations

Exchange coupling constants (J) are fundamental to the understanding of spin spectra of magnetic systems. Here, we investigate the broken-symmetry (BS) approaches of Noodleman and Yamaguchi in conjunction with coupled cluster (CC) methods to obtain exchange couplings. J values calculated from CC in this fashion converge smoothly toward the full configuration interaction result with increasing level of CC excitation. We compare this BS-CC scheme to the complementary equation-of-motion CC approach on a selection of bridged molecular cases and give results from a few other methodologies for context

Interaction driven metal-insulator transition in strained graphene

The question of whether electron-electron interactions can drive a metal to insulator transition in graphene under realistic experimental conditions is addressed. Using three representative methods to calculate the effective long-range Coulomb interaction between $\pi$-electrons in graphene and solving for the ground state using quantum Monte Carlo methods, we argue that without strain, graphene remains metallic and changing the substrate from SiO$_2$ to suspended samples hardly makes any difference. In contrast, applying a rather large -- but experimentally realistic -- uniform and isotropic strain of about $15\%$ seems to be a promising route to making graphene an antiferromagnetic Mott insulator.Comment: Updated version: 6 pages, 3 figure

The role of electron-electron interactions in two-dimensional Dirac fermions

The role of electron-electron interactions on two-dimensional Dirac fermions remains enigmatic. Using a combination of nonperturbative numerical and analytical techniques that incorporate both the contact and long-range parts of the Coulomb interaction, we identify the two previously discussed regimes: a Gross-Neveu transition to a strongly correlated Mott insulator, and a semi-metallic state with a logarithmically diverging Fermi velocity accurately described by the random phase approximation. Most interestingly, experimental realizations of Dirac fermions span the crossover between these two regimes providing the physical mechanism that masks this velocity divergence. We explain several long-standing mysteries including why the observed Fermi velocity in graphene is consistently about 20 percent larger than the best values calculated using ab initio and why graphene on different substrates show different behavior.Comment: 11 pages, 4 figure