相关论文: Self-Consistent Implementation of Kohn-Sham Adiaba…

An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of short-range density functional and long-range random phase…

The two-dimensional Hubbard model is studied within the Composite Operator Method (COM) with the residual self-energy computed in the Self-Consistent Born Approximation (SCBA). COM describes interacting electrons in terms of the new…

We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is…

We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…

A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…

We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix…

The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…

We present a systematic investigation of all sixteen marginally relevant fermion-fermion interactions in two-dimensional time-reversal symmetry-breaking kagom\'{e} semimetals hosting a quadratic band crossing point. Employing a…

We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…

The AdS/CFT correspondence has developed over the last years into a very useful and powerful tool for studying strongly coupled field theories at finite temperature and density. Of particular interest is the regime of near equilibrium real…

We prove an adiabatic theorem for general densities of observables that are sums of local terms in finite systems of interacting fermions, without periodicity assumptions on the Hamiltonian and with error estimates that are uniform in the…

We present a functional renormalization group analysis of superconductivity in the ground state of the attractive Hubbard model on a square lattice. Spontaneous symmetry breaking is treated in a purely fermionic setting via anomalous…

We apply tensor hypercontraction (THC) to reduce the computational scaling of expensive fully self-consistent Green's function methods. We present an efficient MPI-parallel algorithm and its implementation for evaluating the correlated…

This work presents a general framework for deriving exact and approximate Newton self-consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from differential geometry. Within this framework, we extend the…

Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and…

The theory of Self-Consistent Green's Function (SCGF) is reformulated in an explicit Nambu-covariant fashion for applications to many-body systems at non-zero temperature in symmetry-broken phases. This is achieved by extending the…

This work spotlights the Statistical Adiabatic Channel Model as an efficient and accurate method for deriving low temperature (de)-excitation rate coefficients for collisions induced by heavy projectiles. For such systems, fully quantum…

An iterative configuration interaction (iCI)-based multiconfigurational self-consistent field (SCF) theory, iCISCF, is proposed to handle systems that require large complete active spaces (CAS). The success of iCISCF stems from three…

Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…

Alzheimer's disease (AD) is the most prevalent form of dementia. Traditional methods cannot achieve efficient and accurate diagnosis of AD. In this paper, we introduce a novel method based on dynamic functional connectivity (dFC) that can…