Related papers: Yambo: an \textit{ab initio} tool for excited stat…
Recent experiments on two-dimensional (2D) electron systems have found a sharp increase in the effective mass of electrons with decreasing electron density. In an effort to understand this behavior we employ the many-body theory to…
In this work we develop an implementation of the Wang--Landau algorithm [Phys. Rev. Lett. \textbf{86}, 2050-2053 (2001)]. This algorithm allows us to find the density of states (DOS), a function that, for a given system, describes the…
Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon interactions and can compute phonon-limited transport…
Quasiparticle energies and fundamental band gaps in particular are critical properties of molecules and materials. It was rigorously established that the generalized Kohn-Sham HOMO and LUMO orbital energies are the chemical potentials of…
Estimating vibrational entropy is a significant challenge in thermodynamics and statistical mechanics due to its reliance on quantum mechanical properties. This paper introduces a quantum algorithm designed to estimate vibrational entropy…
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a…
Quantum computers with Kerr-nonlinear parametric oscillators (KPOs) have recently been proposed by the author and others. Quantum computation using KPOs is based on quantum adiabatic bifurcations of the KPOs, which lead to quantum…
We study leading-order many-body effects of longitudinal optical (LO) phonons on electronic properties of one-dimensional quantum wire systems. We calculate the quasiparticle properties of a weakly polar one dimensional electron gas in the…
Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the…
Jacobi's $\theta$ function has numerous applications in mathematics and computer science; a naive algorithm allows the computation of $\theta(z,\tau)$, for $z, \tau$ verifying certain conditions, with precision $P$ in $O(\mathcal{M}(P)…
The quasiparticle wavefunction of a many-electron system is traditionally defined as the eigenfunction of the quasiparticle eigenvalue equation involving the self-energy. In this article a new concept of a quasiparticle wavefunction is…
We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…
This work is devoted to design and study efficient and accurate numerical schemes to approximate a chemo-attraction model with consumption effects, which is a nonlinear parabolic system for two variables; the cell density and the…
A self-consistent model is developed for the surface and bulk states of thin Y_{1-y}Ca_yBa_2Cu_3O_{7-\delta} (YCBCO) films. The dispersions of the chain and plane layers are modelled by tight-binding bands, and the electronic structure is…
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state…
Understanding and predicting the properties of solid-state materials from first-principles has been a great challenge for decades. Owing to the recent advances in quantum technologies, quantum computations offer a promising way to achieve…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…
We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method can be viewed as a non-trivial extension of the Kohn-Sham…
For a system with interacting quantum mechanical particles in a one-dimensional harmonic oscillator, a trial wavefunction with simple structure based on the solution of the corresponding two-particle system is suggested and tested…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…