Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries and characterizations of strongly correlated electron materials and by requirements for understanding mechanisms of intriguing phenomena beyond a single-particle picture. A three-stage scheme is developed as renormalized multi-scale solvers (RMS) utilizing the hierarchical electronic structure in the energy space. It provides us with an ab initio downfolding of the global band structure into low-energy effective models followed by low-energy solvers for the models. The RMS method is illustrated with examples of several materials. In particular, we overview cases such as dynamics of semiconductors, transition metals and its compounds including iron-based superconductors and perovskite oxides, as well as organic conductors of kappa-ET type.Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries and characterizations of strongly correlated electron materials and by requirements for understanding mechanisms of intriguing phenomena beyond a single-particle picture. A three-stage scheme is developed as renormalized multi-scale solvers (RMS) utilizing the hierarchical electronic structure in the energy space. It provides us with an ab initio downfolding of the global band structure into low-energy effective models followed by low-energy solvers for the models. The RMS method is illustrated with examples of several materials. In particular, we overview cases such as dynamics of semiconductors, transition metals and its compounds including iron-based superconductors and perovskite oxides, as well as organic conductors of kappa-ET type.

arXiv:1009.3851Journal of the Physical Society of JapanNov 10, 2010140 citations

Electron Correlations in Strongly Interacting Systems

J. J. Quinn, George Simion

WORLD SCIENTIFIC eBooksMay 1, 20101 citation

Diagrammatic Monte Carlo for electronic correlation in molecules: High-order many-body perturbation theory with low scaling

Giacomo Bighin, Quoc P. Ho, M. Lemeshko +1 more

We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the M\o{}ller-Plesset ( $\mathrm{MP}n$ ) perturbation series, obtaining accurate correlation energies up to $n=5$ , with quadratic scaling in the number of basis functions. Our technique reduces the computational complexity of the molecular many-fermion correlation problem, opening up the possibility of low-scaling, accurate stochastic computations for a wide class of many-body systems described by Hugenholtz diagrams.We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the M\o{}ller-Plesset ($\mathrm{MP}n$) perturbation series, obtaining accurate correlation energies up to $n=5$, with quadratic scaling in the number of basis functions. Our technique reduces the computational complexity of the molecular many-fermion correlation problem, opening up the possibility of low-scaling, accurate stochastic computations for a wide class of many-body systems described by Hugenholtz diagrams.

arXiv:2203.12666Physical review. B./Physical review. BJul 11, 20231 citation

Strongly Correlated Electrons

WORLD SCIENTIFIC eBooksOct 1, 20120 citations

Confinement drives valley splitting above 4K in buried silicon quantum wells

Davide Degli Esposti, Emma Catherine Brann, Asser Elsayed +3 more

Controlling the energy scales of a quantum system is essential for defining robust qubits. In silicon spin qubits, the nearly degenerate conduction-band valleys create a leakage channel from the single-spin computational basis, posing a challenge to scaling and to shuttling-based architectures. Here, we measure the relevant energy scales of single-electron spin qubits in buried silicon quantum wells co-designed for low disorder and high valley splitting. Across a linear array of four quantum dots with an average orbital energy of 2.4(2) meV, we report an average single-electron valley splitting of 0.40(6) meV and an average two-electron singlet-triplet splitting of 0.24(7) meV. In three dots, we observe a strong correlation between valley splitting and orbital energy, with an average linear coefficient of $\approx 0.22$ (meV/meV), demonstrating that electrostatic confinement can increase the valley splitting by several hundred microelectronvolts. In contrast, the remaining dot exhibits the highest valley splitting of 0.76(2) meV and low correlation, suggesting excellent characteristics for spin-qubit operation. Our findings demonstrate that strong confinement can be exploited in buried quantum wells to effectively enhance the valley splitting, thereby establishing a viable path toward the realization of shuttling and sparse-occupation-based architectures in low-disorder heterostructures.Controlling the energy scales of a quantum system is essential for defining robust qubits. In silicon spin qubits, the nearly degenerate conduction-band valleys create a leakage channel from the single-spin computational basis, posing a challenge to scaling and to shuttling-based architectures. Here, we measure the relevant energy scales of single-electron spin qubits in buried silicon quantum wells co-designed for low disorder and high valley splitting. Across a linear array of four quantum dots with an average orbital energy of 2.4(2) meV, we report an average single-electron valley splitting of 0.40(6) meV and an average two-electron singlet-triplet splitting of 0.24(7) meV. In three dots, we observe a strong correlation between valley splitting and orbital energy, with an average linear coefficient of $\approx 0.22$ (meV/meV), demonstrating that electrostatic confinement can increase the valley splitting by several hundred microelectronvolts. In contrast, the remaining dot exhibits the highest valley splitting of 0.76(2) meV and low correlation, suggesting excellent characteristics for spin-qubit operation. Our findings demonstrate that strong confinement can be exploited in buried quantum wells to effectively enhance the valley splitting, thereby establishing a viable path toward the realization of shuttling and sparse-occupation-based architectures in low-disorder heterostructures.

cond-mat.mes-hallCross-listedarXiv:2607.09570Jul 13, 2026

Strongly Correlated Electronic Systems

Naoto Nagaosa

Springer eBooksJan 1, 19991 citation

\mathrm{MP}n

) perturbation series, obtaining accurate correlation energies up to

n=5

, with quadratic scaling in the number of basis functions. Our technique reduces the computational complexity of the molecular many-fermion correlation problem, opening up the possibility of low-scaling, accurate stochastic computations for a wide class of many-body systems described by Hugenholtz diagrams.

\approx 0.22

(meV/meV), demonstrating that electrostatic confinement can increase the valley splitting by several hundred microelectronvolts. In contrast, the remaining dot exhibits the highest valley splitting of 0.76(2) meV and low correlation, suggesting excellent characteristics for spin-qubit operation. Our findings demonstrate that strong confinement can be exploited in buried quantum wells to effectively enhance the valley splitting, thereby establishing a viable path toward the realization of shuttling and sparse-occupation-based architectures in low-disorder heterostructures.