An effective energy gradient expression for divide-and-conquer second-order Møller–Plesset perturbation theory

Self-consistent field treatment and analytical energy gradient of local response dispersion method

(2012) Yasuhiro Ikabata et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Divide-and-conquer-based symmetry adapted cluster method: Synergistic effect of subsystem fragmentation and configuration selection

(2012) Takeshi Yoshikawa et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method

(2012) Takeshi Nagata et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamic hyperpolarizability calculations of large systems: The linear-scaling divide-and-conquer approach

(2012) Masato Kobayashi et al.   JOURNAL OF CHEMICAL PHYSICS

Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory

(2012) Yasuhiro Ikabata et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme

(2012) Kasper Kristensen et al.   JOURNAL OF CHEMICAL PHYSICS

RI-MP2 Gradient Calculation of Large Molecules Using the Fragment Molecular Orbital Method

(2012) Takeshi Ishikawa et al.   Journal of Physical Chemistry Letters

How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method

(2012) Masato Kobayashi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An elongation method for large systems toward bio-systems

(2012) Yuriko Aoki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring chemistry with the fragment molecular orbital method

(2012) Dmitri G. Fedorov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method

(2011) Takeshi Nagata et al.   JOURNAL OF CHEMICAL PHYSICS

Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: Exact formula and its approximate treatment

(2011) Masato Kobayashi et al.   JOURNAL OF CHEMICAL PHYSICS

A combined effective fragment potential–fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin

(2011) Dmitri G. Fedorov   JOURNAL OF CHEMICAL PHYSICS

Fully analytic energy gradient in the fragment molecular orbital method

(2011) Kurt Brorsen et al.   JOURNAL OF CHEMICAL PHYSICS

Two-level hierarchical parallelization of second-order Møller-plesset perturbation calculations in divide-and-conquer method

(2011) Michio Katouda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Linear-scaling divide-and-conquer second-order Møller–Plesset perturbation calculation for open-shell systems: implementation and application

(2011) Takeshi Yoshikawa et al.   THEORETICAL CHEMISTRY ACCOUNTS

Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method

(2011) Tsuguki Touma et al.   THEORETICAL CHEMISTRY ACCOUNTS

Importance of the hybrid orbital operator derivative term for the energy gradient in the fragment molecular orbital method

(2010) Takeshi Nagata et al.   CHEMICAL PHYSICS LETTERS

Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application

(2010) Masato Kobayashi et al.   CHEMICAL PHYSICS LETTERS

Derivative studies in hartree-fock and møller-plesset theories

(2010) J. A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Linear scaling coupled cluster method with correlation energy based error control

(2010) Marcin Ziółkowski et al.   JOURNAL OF CHEMICAL PHYSICS

Local response dispersion method. II. Generalized multicenter interactions

(2010) Takeshi Sato et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method

(2009) Takeshi Nagata et al.   CHEMICAL PHYSICS LETTERS

Time-dependent Hartree–Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method

(2009) Tsuguki Touma et al.   CHEMICAL PHYSICS LETTERS

Electronic temperature in divide-and-conquer electronic structure calculation revisited: Assessment and improvement of self-consistent field convergence

(2009) Tomoko Akama et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory

(2009) Masato Kobayashi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Efficient parallel algorithm of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation (RI-MP2)

(2009) Michio Katouda et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations

(2009) Masato Kobayashi et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

(2009) Takeshi Sato et al.   JOURNAL OF CHEMICAL PHYSICS

An atomic orbital-based reformulation of energy gradients in second-order Møller–Plesset perturbation theory

(2008) Sabine Schweizer et al.   JOURNAL OF CHEMICAL PHYSICS

Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations

(2008) Masato Kobayashi et al.   JOURNAL OF CHEMICAL PHYSICS