Related papers: The Correlative Method of Unsymmetrized Self-Consi…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…
A quantum-field approach to studying the Bose systems at finite temperatures and in states with spontaneously broken symmetry, in particular in a superfluid state, is proposed. A generalized model of a self-consistent field (SCF) for…
Conformal field theories (CFTs) with cubic global symmetry in 3D are relevant in a variety of condensed matter systems and have been studied extensively with the use of perturbative methods like the $\varepsilon$ expansion. In an earlier…
We provide a pedagogical review of the main ideas and results in non-equilibrium conformal field theory and connected subjects. These concern the understanding of quantum transport and its statistics at and near critical points. Starting…
A rich variety of amorphous solids are found in nature and technology, including ones formed via the vulcanization of long, flexible molecules. A special class -- those featuring a wide gap between the long timescales over which constraints…
A particle method for reproducing the phase space of collisionless stellar systems is described. The key idea originates in Liouville's theorem which states that the distribution function (DF) at time t can be derived from tracing necessary…
We propose a new self-consistent field (SCF) algorithm based on an iterative, partially stochastic \textit{``Divide \& Conquer''}-type approach. This new SCF algorithm is a simple variant of the usual SCF procedure and can be easily…
Topological defects play a fundamental role in the investigation of symmetries in quantum field theories. For conformal field theories in two space-time dimensions, it is possible to construct these defects using lattice models allowing…
The self-consistent field theory (SCFT) is a powerful framework for the study of the phase behavior and structural properties of many-body systems. In particular, polymeric SCFT has been successfully applied to inhomogeneous polymeric…
We present a lattice formulation of a dynamic self-consistent field (DSCF) theory that is capable of resolving interfacial structure, dynamics and rheology in inhomogeneous, compressible melts and blends of unentangled homopolymer chains.…
Three-dimensional conformal field theories (CFTs) of deconfined gauge fields coupled to gapless flavors of fermionic and bosonic matter describe quantum critical points of condensed matter systems in two spatial dimensions. An important…
We present the implementation of a quadratically convergent Self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimization scheme for restricted open-shell Hartree-Fock (ROHF), restricted Hartree-Fock (RHF), and…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
Multireference systems are usually challenging to investigate using ab initio methods as they require an accurate description of static electron correlation. The urgency of developing similar approaches is even more pressing when molecules…
We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem. Phys. 19, 22008 (2017)] with the full configuration interaction expansion for coupled…
This is a set of introductory lecture notes on conformal field theory. Unlike most existing reviews on the subject, CFT is presented here from the perspective of a unitary quantum field theory in Minkowski space-time. It begins with a…
A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable Fluctuating Charges (FQ) force field is presented. The resulting MCSCF/FQ approach is…
A sharp stability analysis of atomistic-to-continuum coupling methods is essential for evaluating their capabilities for predicting the formation and motion of lattice defects. We formulate a simple one-dimensional model problem and give a…
We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space…