Related papers: Random-phase-approximation theory for sequence-dep…
A nonlinear description of the interaction of charged particles penetrating a solid has become of basic importance in the interpretation of a variety of physical phenomena. Here we develop a many-body theoretical approach to the quadratic…
For revDSD double hybrids, the G\"orling-Levy second-order perturbation theory component is an Achilles' Heel when applied to systems with significant near-degeneracy ("static") correlation. We have explored its replacement by the direct…
The accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle-particle random phase approximation (ppRPA) has emerged as a promising method for capturing a broad…
The isoelectric point (IEP or pI) is the pH where the net charge on the molecular ensemble of peptides and proteins is zero. This physical-chemical property is dependent on protonable/deprotonable sidechains and their pKa values. Here an pI…
We present a detailed study of the time-dependent Gutzwiller approximation for the Hubbard model. The formalism, labelled GA+RPA, allows us to compute random-phase approximation-like (RPA) fluctuations on top of the Gutzwiller approximation…
We develop an interacting particle method (IPM) for computing the large deviation rate function of entropy production for diffusion processes, with emphasis on the vanishing-noise limit and high dimensions. The crucial ingredient to obtain…
We address some open questions regarding the phase diagram of the one-dimensional Hubbard model with asymmetric hopping coefficients and balanced species. In the attractive regime we present a numerical study of the passage from on-site…
We present a generalized theory of microphase separation for charged-neutral diblock copolymer melt. Stability limit of the disordered phase for salt-free melt has been calculated using Random Phase Approximation (RPA) and self-consistent…
When non-adsorbing polymers are added to an isotropic suspension of rod-like colloids, the colloids effectively attract each other via depletion forces. We performed Monte Carlo simulations to study the phase diagram of such rod-polymer…
We present a theoretical model for predicting the phase behavior of polymer solutions in which phase separation competes with oligomerization. Specifically, we consider scenarios in which the assembly of polymer chains into stoichiometric…
We investigate the phase behavior and kinetics of a monodisperse mixture of active (\textit{i.e.}, self-propelled) and passive isometric Brownian particles through Brownian dynamics simulations and theory. As in a purely active system,…
In this work we developed a RAFT polymerization model taking into account the main reactions of the experimental RAFT process and implemented that model in dissipative particle dynamics (DPD). With a help of a kinetic model based on the…
Using an infinite Matrix Product State (iMPS) technique based on the time-dependent variational principle (TDVP), we study two major types of dynamical phase transitions (DPT) in the one-dimensional transverse-field Ising model (TFIM) with…
Coupled cluster theory provides hierarchical many-particle models and is presently considered as the ultimate benchmark in quantum chemistry. Despite is practical significance, a rigorous mathematical analysis of its properties is still in…
We study numerically a model of non-aligning self-propelled particles interacting through steric repulsion, which was recently shown to exhibit active phase separation in two dimensions in the absence of any attractive interaction or…
Fluid dynamics systems driven by dominant, nearly periodic large-scale dynamics are common across wakes, jets, rotating machinery, and high-speed flows. Traditional decomposition techniques such as proper orthogonal decomposition and…
Intrinsically disordered protein regions (IDRs) are found across all domains of life and are characterized by a lack of stable 3D structure. Nevertheless, IDRs play critical roles in the most tightly regulated cellular processes, including…
We theoretically investigate the dynamical phase diagram of a one-dimensional chain of laser-excited two-species Rydberg atoms. The existence of a variety of unique dynamical phases in the experimentally-achievable parameter region is…
Self-propulsion in run-and-tumble particles (RTPs) generates effective attractive interactions that can drive motility-induced phase separation (MIPS), a phenomenon absent in passive systems. Here, we investigate RTPs in the presence of…
The status of different extensions of the Random Phase Approximation (RPA) is reviewed. The general framework is given within the Equation of Motion Method and the equivalent Green's function approach for the so-called Self-Consistent RPA…