相关论文: Electronic structure of cyanocobalamin: DFT+QMC st…

ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and…

We calculate exact zero-temperature real space properties of a substitutional magnetic impurity coupled to the edge of a zigzag silicene-like nanoribbon. Using a Lanczos transformation [Phys. Rev. B 91, 085101 (2015)] and the density matrix…

The multielectron LDA+GTB approach has been developed to calculate electronic structure of strongly correlated cuprates. At low energies the effective Hamiltonian of the $t - t' - t" - {t_ \bot } - {J^ * } - {J_ \bot }$-model has been…

We report a comprehensive electronic structure investigation of the paramagnetic (PM), the large moment antiferromagnetic (LMAF), and the hidden order (HO) phases of URu$_2$Si$_2$. We have performed relativistic full-potential calculations…

The interplay of the excitoniclike polariton, polariton, and photoniclike polariton coherent states in mass-imbalanced electron-hole systems within optical microcavities is theoretically examined. Utilizing the unrestricted Hartree-Fock…

We investigate the binding of single and quadruple hydrogen molecules on a positively charged Ca ion. By comparing with benchmark quantum Monte Carlo (QMC) calculations we demonstrate wide variability in other more approximate electronic…

We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…

Empirical evidence in heavy fermion, pnictide, and other systems suggests that unconventional superconductivity appears associated to some form of real-space electronic order. For the cuprates, despite several proposals, the emergence of…

We study the low-temperature behavior of a magnetic impurity which is weakly coupled to correlated conduction electrons. To account for conduction electron interactions a diagrammatic approach in the frame of the 1/N expansion is developed.…

In the last few years we have been developing a Monte Carlo simulation method to cope with systems of many electrons and ions in the Born-Oppenheimer (BO) approximation, the Coupled Electron-Ion Monte Carlo Method (CEIMC). Electronic…

Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…

Correlation among particles in finite quantum systems leads to complex behaviour and novel states of matter. One remarkable example is predicted to occur in a semiconductor quantum dot (QD) where at vanishing density the Coulomb correlation…

Some fractional quantum Hall states observed in experiments may be described by first-quantized wavefunctions with special clustering properties like the Moore-Read Pfaffian for filling factor nu = 5/2. This wavefunction has been…

Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full…

This document provides detailed descriptions of data acquisition and data analysis in support of the accompanying Article, cond-mat/0610721: Observation of the two-channel Kondo effect. Some of the most intriguing problems in solid state…

Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…

We investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(C$_6$H$_4$S$_2$)$_2$]$^z$ in two oxidation states ($z$$=$$-2$, $-$1) using density-functional theory (DFT) with Fermi-L\"owdin orbital (FLO)…

We study the two-dimensional periodic Anderson model at half-filling using quantum Monte Carlo (QMC) techniques. The ground state undergoes a magnetic order-disorder transition as a function of the effective exchange coupling between the…

Synergic effect of electronic correlation and spin-orbit coupling is an emerging topic in topological materials. Central to this rapidly developing area are the prototypes of strongly correlated heavy-fermion systems. Recently, some…

We consider electronic correlation effects and their impact on magnetic properties of tetragonally distorted chemically ordered FeCo alloys (L1$_0$ structure) being a promising candidate for rare-earth-free permanent magnets. We employ a…