Related papers: Optimized random phase approximations for arbitrar…
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…
Analytic methods to investigate periodic orbits in galactic potentials. To evaluate the quality of the approximation of periodic orbits in the logarithmic potential constructed using perturbation theory based on Hamiltonian normal forms.…
This paper considers an optimization problem for a dynamical system whose evolution depends on a collection of binary decision variables. We develop scalable approximation algorithms with provable suboptimality bounds to provide…
We introduce a class of unconditionally energy stable, high order accurate schemes for gradient flows in a very general setting. The new schemes are a high order analogue of the minimizing movements approach for generating a time discrete…
We derive the self-consistent random phase approximations (sc-RPA) from the projective truncation approximation (PTA) for the equation of motion of two-time Green's function. The obtained sc-RPA applies to arbitrary temperature and recovers…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
Equalities are generally more suitable for experimental verification than inequalities. In this work, I derive valid equalities from the Euler-Lagrange equation for the optimization of macroscopic thermodynamic averages in weakly driven…
Generation of random thermal particle momenta is a basic task in many problems, such as microscopic studies of equilibrium and transport properties of systems, or the conversion of a fluid to particles. In heavy-ion physics, the…
Several approximations are tested by calculating the ground-state energy and the energy of the first excited $0^{+}$ state using an exactly solvable model with two symmetric levels interacting via a pairing force. They are the BCS…
A modified ideal Bose gas model is proposed as an approach for liquid helium at the lambda point. The decisive modification of the ideal Bose gas model is the use of phase ordered single particle functions. The entropy due to this phase…
Statistical thermodynamics delivers the probability distribution of the equilibrium state of matter through the constrained maximization of a special functional, entropy. Its elegance and enormous success have led to numerous attempts to…
The striking behavior of water has deserved it to be referred to as an "anomalous" liquid. The water anomalies are greatly amplified in metastable (supercooled/stretched) regions. This makes difficult a complete experimental description…
With the aim of constructing an electronic structure approach that systematically goes beyond the GW and random phase approximation (RPA) we introduce a vertex correction based on the exact-exchange (EXX) potential of time-dependent density…
The random-phase approximation to the ground state correlation energy (RPA) in combination with exact exchange (EX) has brought Kohn-Sham (KS) density functional theory one step closer towards a universal, "general purpose first principles…
In correlated electron materials, the application of many-body techniques for the study of interaction effects or unconventional superconductivity often requires the formulation of an effective low-energy model that contains only the…
We present a new method for modeling disordered solid solutions, based on the virtual crystal approximation (VCA). The VCA is a tractable way of studying configurationally disordered systems; traditionally, the potentials which represent…
We present a technique for entropy optimization to calculate a distribution from its moments. The technique is based upon maximizing a discretized form of the Shannon entropy functional by mapping the problem onto a dual space where an…
Primitive Optimality Theory (OTP) (Eisner, 1997a; Albro, 1998), a computational model of Optimality Theory (Prince and Smolensky, 1993), employs a finite state machine to represent the set of active candidates at each stage of an Optimality…
Real-time optimization with persistent parameter adaptation (ROPA) is an RTO approach, where the steady-state model parameters are updated dynamically using transient measurements. Consequently, we avoid waiting for a steady-state before…
We develop a quenched thermodynamic formalism for open random dynamical systems generated by finitely branched, piecewise-monotone mappings of the interval. The openness refers to the presence of holes in the interval, which terminate…