Related papers: Efficient Quasiparticle Determination beyond the D…
Entropy production in stochastic mechanical systems is examined here with strict bounds on its rate. Stochastic mechanical systems include pure diffusions in Euclidean space or on Lie groups, as well as systems evolving on phase space for…
We present a tight-binding based GW approach for the calculation of quasiparticle energy levels in confined systems such as molecules. Key quantities in the GW formalism like the microscopic dielectric function or the screened Coulomb…
This paper studies a method, which has been proposed in the Physics literature by [8, 7, 10], for estimating the quasi-stationary distribution. In contrast to existing methods in eigenvector estimation, the method eliminates the need for…
We introduce a sum-of-squares SDP hierarchy approximating the ground-state energy from below for quantum many-body problems, with a natural quantum embedding interpretation. We establish the connections between our approach and other…
We analyse the effect of intrinsic fluctuations on the properties of bistable stochastic systems with time scale separation operating under1 quasi-steady state conditions. We first formulate a stochastic generalisation of the quasi-steady…
Previously, we introduced a method for systematically correcting a quasiparticle green's function via a power series expansion. Here we present an ODE based formalisms of power series correction that goes beyond the cumulant approximation…
Quantum statistical mechanics allows us to extract thermodynamic information from a microscopic description of a many-body system. A key step is the calculation of the density of states, from which the partition function and all…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
By introducing a phase field and solving the eigen-functional equation of particles, we obtain the exact expressions of the ground state energy as a functional of the particle density for interacting electron/boson systems, and a…
A quantum-mechanical calculation of the single-particle level (s.p.l.) density $g(\epsilon)$ is carried on by using the connection with the single-particle Green's function. The relation between the imaginary part of Green's function and…
A method based on separated integration to estimate anharmonic corrections to energy and vibration of molecules in a second-order diagrammatic vibrational many-body Green's function formalism has already been presented. A severe bottleneck…
We present a complete prescription for the numerical calculation of surface Green's functions and self-energies of semi-infinite quasi-onedimensional systems. Our work extends the results of Sanvito et al. [1] generating a robust algorithm…
Motivated by a large number of recent magnetotransport studies we have revisited the problem of the microscopic calculation of the quasiparticle effective mass in a paramagnetic two-dimensional (2D) electron liquid (EL). Our systematic…
Focusing on two-level atoms, we apply the positive $P$ representation to a full-wave mixed bosonic and fermionic system of Jaynes-Cummings type and identify an advantageous degree of freedom in the choice of the involved nonorthogonal…
This paper analyses the GW method for finite electronic systems. In a first step, we provide a mathematical framework for the usual one-body operators that appear naturally in many-body perturbation theory. We then discuss the GW equations…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
As recently manifested , the quench dynamics of isolated quantum systems consisting of a finite number of particles, is characterized by an exponential spreading of wave packets in the many-body Hilbert space. This happens when the…
Gibbs states (i.e., thermal states) can be used for several applications such as quantum simulation, quantum machine learning, quantum optimization, and the study of open quantum systems. Moreover, semi-definite programming, combinatorial…
We discuss an efficient approach to excited electronic states within ab-initio many-body perturbation theory (MBPT). Quasiparticle corrections to density-functional theory result from the difference between metallic and non-metallic…
We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…