Related papers: Analytical gradients of random-phase approximation…
We study the reliability of the constrained random phase approximation (cRPA) method for the calculation of low-energy effective Hamiltonians by considering multi-orbital lattice models with one strongly correlated "target" band and two…
Here we propose the Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoencoders to enhance sampling in molecular simulations. RAVE…
The self-screening error in the random-phase approximation (RPA) and the $GW$ approximation (GWA) is a well-known issue and has received attention in recent years with several methods for a correction being proposed. We here apply two of…
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge of the dielectric response of the electronic system, and the…
We develop and analyze Riemannian optimization methods for computing ground states of rotating multicomponent Bose-Einstein condensates, defined as minimizers of the Gross-Pitaevskii energy functional. To resolve the non-uniqueness of…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
Accurate and useful analytic approximations are developed for order parameter profiles and interfacial tensions of phase-separated binary mixtures of Bose-Einstein condensates. The pure condensates 1 and 2, each of which contains a…
We make use of a subtraction procedure, introduced to overcome double--counting problems in beyond--mean--field theories, in the second random--phase--approximation (SRPA) for the first time. This procedure guarantees the stability of SRPA…
We compute the critical exponents of the O(N) model within the Functional Renormalization Group (FRG) approach. We use recent advances which are based on the observation that the FRG flow equation can be put into the form of an…
In this paper, we give a rigorous mathematical justification for the relaxation time approximation (RTA) model. We find that only the RTA with an energy-independent relaxation time can be justified in the case of hard interactions.…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…
Elucidating photochemical reactions is vital to understand various biochemical phenomena and develop functional materials such as artificial photosynthesis and organic solar cells, albeit its notorious difficulty by both experiments and…
We study sparse principal component analysis in the high-dimensional, sample-limited regime, aiming to recover a leading component supported on a few coordinates. Despite extensive progress, most methods and analyses are tailored to the…
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…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…
A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of…
We develop and test efficient approximations to estimate ground state correlations associated with low- and zero-energy modes. The scheme is an extension of the generator-coordinate-method (GCM) within Gaussian overlap approximation (GOA).…
Phase-rectified signal averaging (PRSA) is a widely used algorithm to analyze nonstationary biomedical time series. The method operates by identifying hinge points in the time series according to prescribed rules, extracting segments…