Related papers: Electronic Structure in a Fixed Basis is QMA-compl…
A one-dimensional quantum wire of Fermions is considered and ground state properties are calculated in the high density regime within the extended quasiparticle picture and Born approximation. Expanding the two-particle Green functions…
The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the…
We revisit the three-body problem in quantum mechanics in two and three dimensions, generating both exact eigenvalues and eigenvectors of the Hamiltonian and a series of approximate solutions as calculated with a variety of different…
This paper studies the model of the quantum electrodynamics (QED) of a single nonrelativistic electron due to W. Pauli and M. Fierz and studied further by P. Blanchard. This model exhibits infrared divergence in a very simple context. The…
In this work, we study a variant of the local Hamiltonian problem where we restrict to Hamiltonians that live on a lattice and are invariant under translations and rotations of the lattice. In the one-dimensional case this problem is known…
The Hofstadter-Hubbard model captures the physics of strongly correlated electrons in an applied magnetic field, which is relevant to many recent experiments on Moir\'e materials. Few large-scale, numerically exact simulations exists for…
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…
In a recent article (Canc\`es, Deleurence and Lewin, Commun. Math. Phys., 281 (2008), pp. 129-177), we have rigorously derived, by means of bulk limit arguments, a new variational model to describe the electronic ground state of insulating…
A multi-band effective-mass Hamiltonian is derived for lattice-matched semiconductor nanostructures in a slowly varying external magnetic field. The theory is derived from the first-principles magnetic-field coupling Hamiltonian of Pickard…
The Local Hamiltonian problem (finding the ground state energy of a quantum system) is known to be QMA-complete. The Local Consistency problem (deciding whether descriptions of small pieces of a quantum system are consistent) is also known…
We report first-principles calculations of the electronic structure, magnon excitations, and phonons in magnetite (Fe$_3$O$_4$), jacobsite (MnFe$_2$O$_4$), and mixed manganese-zinc ferrites (Mn$_{x}$,Zn$_{1-x}$)Fe$_2$O$_4$ for…
In this article, we consider quantum crystals with defects in the reduced Hartree-Fock framework. The nuclei are supposed to be classical particles arranged around a reference periodic configuration. The perturbation is assumed to be small…
A new variational method is developed to calculate the ground state energy of Fermi systems with strong short-range correlations. A trial wave function of Gutzwiller's type contains additional variational parameters corresponding to…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
The electronic states on a finite width $\alpha-\mathcal{T}_3$ ribbon in a magnetic field are studied in the framework of low-energy effective theory. Both zigzag and armchair types of boundary conditions are analyzed. The analytical…
Generating large, non-trivial quantum chemistry test problems with known ground-state solutions remains a core challenge for benchmarking electronic structure methods. Inspired by planted-solution techniques from combinatorial optimization,…
We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…
The theoretical foundations of quantum mechanics and de Broglie-Bohm mechanics are analyzed and it is shown that both theories employ a formal approach to microphysics. By using a realistic approach it can be established that the internal…
We study the computational complexity of the Local Hamiltonian problem under the promise that its ground state is succinctly represented. We show that the Succinct State 2-Local Hamiltonian problem, for qubit Hamiltonians, is (promise)…
We present fully numerical electronic structure calculations on diatomic molecules exposed to an external magnetic field at the unrestricted Hartree-Fock limit, using a modified version of a recently developed finite element program,…