Related papers: Wave theory of lattice dynamics
Based on generalized quantum Langevin equations for the tight-binding wave function amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The…
We show that the quantum wavefunction, interpreted as the probability density of finding a single non-localized quantum particle, which evolves according to classical laws of motion, is an intermediate description of a material quantum…
Time-dependent density functional theory, proposed recently in the context of atomic diffusion and non-equilibrium processes in solids, is tested against Monte Carlo simulation. In order to assess the basic approximation of that theory, the…
The all-temperature magnon (ATM) theory [J. Phys. Condens. Matter 21, 336003/1-14, 2009] has been used to analyze the temperature dependence of magnetization as well as the internal energy components of a mono-domain ferromagnetic solid.…
A quantum version of transition state theory based on a quantum normal form (QNF) expansion about a saddle-centre-...-centre equilibrium point is presented. A general algorithm is provided which allows one to explictly compute QNF to any…
We calculate the overlap between two many-body wave functions for a superfluid film containing a vortex at shifted positions. Comparing the results to phenomenological theories, which treat vortices as point particles, we find that the…
We calculate the overlap between two many-body wave functions for a superfluid film containing a vortex at shifted positions. Comparing the results to phenomenological theories, which treat vortices as point particles, we find that the…
We derive a dynamical mean-field theory for mixtures of interacting bosons and fermions on a lattice (BF-DMFT). The BF-DMFT is a comprehensive, thermodynamically consistent framework for the theoretical investigation of Bose-Fermi mixtures…
The simultaneous influence of electronic correlations and magnetic ordering on the theoretical estimation of phonons and related properties of Ni is investigated. The work includes a comparative DFT and DFT+U study, where on-site Coulomb…
A localised overpressure translating at a uniform speed greater than a critical value acts at the interface between two deep fluid layers with different densities. We analyse the resulting wave patterns using an initial-value problem…
Heavy-light mesons, heavy quarkonium and doubly heavy baryons are briefly discussed. Effective field theories (EFTs) of QCD based on the heavy quark mass expansion 1/m_Q provide a unified framework to describe all three systems. They…
Using a microscopic dipole lattice model including electronic polarization (EP) of ions and local field effects (LFEs) self-consistently, two sets of three equations are deduced for long wavelength in-plane and out-of-plane optical lattice…
A many mode Floquet theory (MMFT) formalism is applied to study the interaction of a polychromatic rf-field with cold atoms trapped in a quadrupole magnetic trap. In this work, the validity of MMFT approach is first established by comparing…
We present the numerically exact ground state energy, effective mass, and isotope exponents of a one-dimensional lattice polaron, valid for any range of electron-phonon interaction, applying a new continuous-time Quantum Monte Carlo (QMC)…
This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…
In two dimensions a microscopic theory providing a basis for the naive analogy between a quantized vortex in a superfluid and an electron in a uniform magnetic field is presented. Following the variational approach developed by Peierls,…
Phonon quasi-particles have been monumental in microscopically understanding thermodynamics and transport properties in condensed matter for decades. Phonons have one-to-one correspondence with harmonic eigenstates and their energies are…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
We present the MCSCF version of density functional theory. Two sets of equations, which correspond to the CI and orbital relaxation respectively, are derived. An important feature is that the correlation potential of DFT for CI wavefunction…
We present a concise derivation of the Boltzmann form for single-particle energy distributions in classical many-body Hamiltonian systems. The derivation relies on two physical facts: coarse-graining-scale invariance of the empirical…