Related papers: Developing the MTO Formalism
In the tensor completion problem, one seeks to estimate a low-rank tensor based on a random sample of revealed entries. In terms of the required sample size, earlier work revealed a large gap between estimation with unbounded computational…
We have developed a Scalable Linear Augmented Slater-Type Orbital (LASTO) method for electronic-structure calculations on free-standing atomic clusters. As with other linear methods we solve the Schr\"odinger equation using a mixed basis…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
The Newton-Schulz (NS) iteration has become a key technique for orthogonalization in optimizers such as Muon and for optimization on the Stiefel manifold. Despite its effectiveness, the conventional NS iteration incurs significant…
We propose a simple iterative algorithm to construct the optimal multi-configuration approximation of an $N$-fermion wave function. That is, $M\geq N $ single-particle orbitals are sought iteratively so that the projection of the given wave…
Downlink beamforming is a key technology for cellular networks. However, computing the transmit beamformer that maximizes the weighted sum rate subject to a power constraint is an NP-hard problem. As a result, iterative algorithms that…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
We investigate the topological quenching of spin tunneling in Mn_12-acetate molecules with an applied magnetic field along the hard axis. The model Hamiltonian describing this system has a fourth-order term due to the tetragonal anisotropy.…
A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating the energy of an atom in the system of interest a reference…
Many-body perturbation theory (MBPT) is widely used in quantum physics, chemistry, and materials science. At the heart of MBPT is the Feynman diagrammatic expansion, which is, simply speaking, an elegant way of organizing the…
We perform ab initio electronic structure calculations of the intermetallic compound CeFeGe3 by means of the Tight Binding Linear Muffin-Tin Orbitals-Atomic Sphere Approximation (TB-LMTO-ASA) within the Local Spin Density Approximation…
Robust topology optimization (RTO) improves the robustness of designs with respect to random sources in real-world structures, yet an accurate sensitivity analysis requires the solution of many systems of equations at each optimization…
The linear muffin-tin-orbital method combined with density functional theory (local approximation) and the semiempirical method of the intermediate neglect of the differential overlap (INDO) based on the Hartree-Fock formalism are used for…
Achieving chemical accuracy for strongly correlated molecules is a defining milestone for first-generation, fault-tolerant quantum computers, yet the factorial growth of three, four, and six-index tensor contractions in coupled-cluster…
We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…
This paper advocates use of the atomic orbitals which have direct physical interpretation, i.e. Coulomb Sturmians and hydrogen-like orbitals. They are exponential type orbitals (ETOs). Their radial nodes are shown to be essential in…
We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
Many-body perturbation theory (MBPT) is widely used in quantum physics, chemistry, and materials science. At the heart of MBPT is the Feynman diagrammatic expansion, which is, simply speaking, an elegant way of organizing the…