Related papers: Fully Self-Consistent Finite-Temperature $GW$ in G…
Self-consistent field theory (SCFT) is one of the useful methods to simulate phase separated structures of multi-component polymer systems. In this article, we propose an SCFT for semiflexible polymer melts, where the basic equations for…
For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free…
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…
We consider the one-dimensional shallow water equations (SW) in a finite channel with variable bottom topography. We pose several initial-boundary-value problems for the SW system, including problems with transparent (characteristic)…
I describe an application of Wilson Renormalization group to the real time formalism of finite temperature field theory. The approach has two nice features: 1) the RG flow equations describe non-perturbatively the effect of thermal…
Starting with a nearest-neighbors tight-binding model, we rigorously investigate the bulk zero-field orbital susceptibility of a non-interacting Bloch electrons gas in graphene-like solids at fixed temperature and density of particles. In…
Efficient computer implementations of the GW approximation must approximate a numerically challenging frequency integral; the integral can be performed analytically, but doing so leads to an expensive implementation whose computational cost…
In this work, we develop a fast and accurate method for the scattering of flexural-gravity waves by a thin plate of varying thickness overlying a fluid of infinite depth. This problem commonly arises in the study of sea ice and ice shelves,…
Scalar Induced Gravitational Waves (SIGW) are generated at second order in perturbation theory and to achieve observational relevance, inflationary dynamics must evade the standard slow-roll scenario at small scales, generating large…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…
Modifications to the quasiparticle self-consistent GW (QSGW) method needed to correctly describe metal/vacuum interfaces and other systems having extended regions with small electron density are identified and implemented. The method's…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
We use a recently developed self-consistent $GW$ approximation to present systematic \emph{ab initio} calculations of the conduction band spin splitting in III-V and II-V zincblende semiconductors. The spin orbit interaction is taken into…
Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and thermodynamic properties, such as angle-resolved photoemission…
We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the non-radiative thermal conductivity of solid semiconductors and insulators in equilibrium ab initio molecular dynamics…
This paper presents a windowed Green function (WGF) method for the numerical solution of problems of elastic scattering by "locally-rough surfaces" (i.e., local perturbations of a half space), under either Dirichlet or Neumann boundary…
Projection-free optimization via different variants of the Frank-Wolfe (FW) method has become one of the cornerstones in large scale optimization for machine learning and computational statistics. Numerous applications within these fields…
We consider the single hole dynamics in a modified $t-J$ model at finite temperature. The modified model includes a next nearest ($t'$) and next-next nearest ($t''$) hopping. The model has been considered before in the zero temperature…
We introduce the Friedrichs model at finite temperature which is one- and zero-particle restriction of spin-boson in the rotating wave approximation and obtain the population of the excited state for this model. We also consider the…
The Gibbons-Werner (GW) method is a powerful approach in studying the gravitational deflection of particles moving in curved spacetimes. The application of the Gauss-Bonnet theorem (GBT) to integral regions constructed in a two-dimensional…