143. Castro A, Marques MAL, Rubio A (2004) J Chem Phys 121(8):3425
144. Yabana K, Bertsch G (1996) Phys Rev B 54(7):4484
145. Tal-Ezer H, Kosloff R (1984) J Chem Phys 81(9):3967
146. Chen R, Guo H (1999) Comput Phys Commun 119(1):19
147. Baer R, Gould R (2001) J Chem Phys 114(8):3385
148. Lanczos C (1950) J Res Natl Bur Stand 45:225
149. Park TJ, Light JC (1986) J Chem Phys 85(10):5870
150. Saad Y (2011) Numerical methods for large eigenvalue problems. SIAM, Philadelphia
151. Hochbruck M, Lubich C (1997) SIAM J Numer Anal 34(5):1911
152. Feit M, Fleck J, Steiger A (1982) J Comput Phys 47(3):412
153. Feit MD (1983) J Chem Phys 78(1):301
154. Sugino O, Miyamoto Y (1999) Phys Rev B 59(4):2579
155. Blanes S, Casas F, Oteo J, Ros J (2009) Phys Rep 470(5–6):151
156. Lopata K, Govind N (2011) J Chem Theory Comput 7(5):1344
157. Cheng CL, Evans JS, Van Voorhis T (2006) Phys Rev B 74(15)
158. Li X, Smith SM, Markevitch AN, Romanov DA, Levis RJ, Schlegel HB (2005) Phys Chem
Chem Phys 7(2):233
159. Isborn CM, Li X, Tully JC (2007) J Chem Phys 126(13):134307
160. Liang W, Chapman CT, Li X (2011) J Chem Phys 134(18):184102
161. Andrade X, Alberdi-Rodriguez J, Strubbe DA, Oliveira MJT, Nogueira F, Castro A,
Muguerza J, Arruabarrena A, Louie SG, Aspuru-Guzik A, Rubio A, Marques MAL (2012)
J Phys Condens Matter 24(23):233202
162. Akama T, Imamura Y, Nakai H (2010) Chem Lett 39(4):407
163. Wall MR, Neuhauser D (1995) J Chem Phys 102(20):8011
164. Mandelshtam VA, Taylor HS (1997) J Chem Phys 106(12):5085
165. Pang JW, Dieckmann T, Feigon J, Neuhauser D (1998) J Chem Phys 108(20):8360
166. Takimoto Y, Vila FD, Rehr JJ (2007) J Chem Phys 127(15):154114
167. Ding F, Van Kuiken BE, Eichinger BE, Li X (2013) J Chem Phys 138(6):064104
168. Biggs JD, Voll JA, Mukamel S (2012) Phil Trans R Soc A 370(1972):3709
169. Yam C, Zhang Q, Wang F, Chen G (2012) Chem Soc Rev 41(10):3821
170. Challacombe M (2014) Computation 2(1):1
171. Challacombe M, Bock N (2014) J Chem Phys 140(11):111101
172. Li X, Tully JC, Schlegel HB, Frisch MJ (2005) J Chem Phys 123(8):084106
173. Szalay PG, Mu ¨ller T, Gidofalvi G, Lischka H, Shepard R (2012) Chem Rev 112:108
174. Roos BO, Taylor PR, Siegbahn PEM (1980) Chem Phys 48:157
175. Siegbahn PEM, Heiberg A, Roos BO, Levy B (1980) Phys Scr 21:323
176. Siegbahn PEM, Alml€ of J, Heiberg A, Roos BO (1981) J Chem Phys 74:2384
177. Ruedenberg K, Sundberg KR (1976) In: Calais JL, Goscinski O, Linderberg J, O ¨ hrn Y (eds)
Quantum science. Plenum, New York, pp 505–515
178. Ruedenberg K, Schmidt MW, Gilbert MM, Elbert ST (1982) Chem Phys 71:41
179. Ruedenberg K, Schmidt MW, Gilbert MM (1982) Chem Phys 71:51
180. Pipek J, Mezey PG (1989) J Chem Phys 90:4916
181. Boys SF (1960) Rev Mod Phys 32:296
182. Edmiston C, Ruedenberg K (1963) Rev Mod Phys 35:457
183. Aquilante F, Pedersen TB, de Mera ´s AS, Koch H (2006) J Chem Phys 125:174101
184. Pulay P, Hamilton TP (1988) J Chem Phys 88:4926
185. Bofill JM, Pulay P (1989) J Chem Phys 90:3637
186. Kutzelnigg W (1963) Theor Chim Acta 1:327
187. Ahlrichs R, Driessler F (1975) Theor Chim Acta 36:275
188. Taylor PR (1981) J Chem Phys 74:1256
189. Veryazov V, Malmqvist PÅ, Roos BO (2011) Int J Quantum Chem 111:3329
190. Schmidt MW, Gordon MS (1998) Annu Rev Phys Chem 49:233
191. Olsen J, Roos BO, Jørgensen P, Jensen HJA (1988) J Chem Phys 89:2185
340
Y. Zhang et al.
144. Yabana K, Bertsch G (1996) Phys Rev B 54(7):4484
145. Tal-Ezer H, Kosloff R (1984) J Chem Phys 81(9):3967
146. Chen R, Guo H (1999) Comput Phys Commun 119(1):19
147. Baer R, Gould R (2001) J Chem Phys 114(8):3385
148. Lanczos C (1950) J Res Natl Bur Stand 45:225
149. Park TJ, Light JC (1986) J Chem Phys 85(10):5870
150. Saad Y (2011) Numerical methods for large eigenvalue problems. SIAM, Philadelphia
151. Hochbruck M, Lubich C (1997) SIAM J Numer Anal 34(5):1911
152. Feit M, Fleck J, Steiger A (1982) J Comput Phys 47(3):412
153. Feit MD (1983) J Chem Phys 78(1):301
154. Sugino O, Miyamoto Y (1999) Phys Rev B 59(4):2579
155. Blanes S, Casas F, Oteo J, Ros J (2009) Phys Rep 470(5–6):151
156. Lopata K, Govind N (2011) J Chem Theory Comput 7(5):1344
157. Cheng CL, Evans JS, Van Voorhis T (2006) Phys Rev B 74(15)
158. Li X, Smith SM, Markevitch AN, Romanov DA, Levis RJ, Schlegel HB (2005) Phys Chem
Chem Phys 7(2):233
159. Isborn CM, Li X, Tully JC (2007) J Chem Phys 126(13):134307
160. Liang W, Chapman CT, Li X (2011) J Chem Phys 134(18):184102
161. Andrade X, Alberdi-Rodriguez J, Strubbe DA, Oliveira MJT, Nogueira F, Castro A,
Muguerza J, Arruabarrena A, Louie SG, Aspuru-Guzik A, Rubio A, Marques MAL (2012)
J Phys Condens Matter 24(23):233202
162. Akama T, Imamura Y, Nakai H (2010) Chem Lett 39(4):407
163. Wall MR, Neuhauser D (1995) J Chem Phys 102(20):8011
164. Mandelshtam VA, Taylor HS (1997) J Chem Phys 106(12):5085
165. Pang JW, Dieckmann T, Feigon J, Neuhauser D (1998) J Chem Phys 108(20):8360
166. Takimoto Y, Vila FD, Rehr JJ (2007) J Chem Phys 127(15):154114
167. Ding F, Van Kuiken BE, Eichinger BE, Li X (2013) J Chem Phys 138(6):064104
168. Biggs JD, Voll JA, Mukamel S (2012) Phil Trans R Soc A 370(1972):3709
169. Yam C, Zhang Q, Wang F, Chen G (2012) Chem Soc Rev 41(10):3821
170. Challacombe M (2014) Computation 2(1):1
171. Challacombe M, Bock N (2014) J Chem Phys 140(11):111101
172. Li X, Tully JC, Schlegel HB, Frisch MJ (2005) J Chem Phys 123(8):084106
173. Szalay PG, Mu ¨ller T, Gidofalvi G, Lischka H, Shepard R (2012) Chem Rev 112:108
174. Roos BO, Taylor PR, Siegbahn PEM (1980) Chem Phys 48:157
175. Siegbahn PEM, Heiberg A, Roos BO, Levy B (1980) Phys Scr 21:323
176. Siegbahn PEM, Alml€ of J, Heiberg A, Roos BO (1981) J Chem Phys 74:2384
177. Ruedenberg K, Sundberg KR (1976) In: Calais JL, Goscinski O, Linderberg J, O ¨ hrn Y (eds)
Quantum science. Plenum, New York, pp 505–515
178. Ruedenberg K, Schmidt MW, Gilbert MM, Elbert ST (1982) Chem Phys 71:41
179. Ruedenberg K, Schmidt MW, Gilbert MM (1982) Chem Phys 71:51
180. Pipek J, Mezey PG (1989) J Chem Phys 90:4916
181. Boys SF (1960) Rev Mod Phys 32:296
182. Edmiston C, Ruedenberg K (1963) Rev Mod Phys 35:457
183. Aquilante F, Pedersen TB, de Mera ´s AS, Koch H (2006) J Chem Phys 125:174101
184. Pulay P, Hamilton TP (1988) J Chem Phys 88:4926
185. Bofill JM, Pulay P (1989) J Chem Phys 90:3637
186. Kutzelnigg W (1963) Theor Chim Acta 1:327
187. Ahlrichs R, Driessler F (1975) Theor Chim Acta 36:275
188. Taylor PR (1981) J Chem Phys 74:1256
189. Veryazov V, Malmqvist PÅ, Roos BO (2011) Int J Quantum Chem 111:3329
190. Schmidt MW, Gordon MS (1998) Annu Rev Phys Chem 49:233
191. Olsen J, Roos BO, Jørgensen P, Jensen HJA (1988) J Chem Phys 89:2185
340
Y. Zhang et al.